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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/EGFR-4f05790d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/EGFR-4f05790d/inputs/seq.fa: 2 curr_seq: _GGAUAGUAUGAGCCCUAAAUU_ curr_seq: _UUUAGGGCUCAUACUAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAUAGUAUGAGCCCUAAAUU chainId: B, chainSeq: UUUAGGGCUCAUACUAUCCUC 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835489 (E_RNA) where: Base-Base interactions energy: 0.537 where: short stacking energy: 0.537 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: 747.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -328.230283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.230283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.631536 (E_RNA) where: Base-Base interactions energy: -215.311 where: short stacking energy: -72.918 Base-Backbone interact. energy: -0.613 local terms energy: -120.707421 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -375.928712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.928712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.874863 (E_RNA) where: Base-Base interactions energy: -257.428 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.212 local terms energy: -127.235102 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 8.946 (S_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: -324.117401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.117401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.897262 (E_RNA) where: Base-Base interactions energy: -242.222 where: short stacking energy: -73.458 Base-Backbone interact. energy: 2.385 local terms energy: -91.369985 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -318.975554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.975554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.086214 (E_RNA) where: Base-Base interactions energy: -226.150 where: short stacking energy: -75.849 Base-Backbone interact. energy: 0.675 local terms energy: -101.321181 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -337.974454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.803059 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -79.388 Base-Backbone interact. energy: -0.155 local terms energy: -109.647026 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -347.235260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.235260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.839699 (E_RNA) where: Base-Base interactions energy: -253.514 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.988 local terms energy: -99.337810 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -335.122199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.122199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.951171 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.606 local terms energy: -105.030069 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -292.470936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.470936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.956348 (E_RNA) where: Base-Base interactions energy: -205.904 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.996 local terms energy: -97.056710 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -296.885327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.885327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.039307 (E_RNA) where: Base-Base interactions energy: -214.449 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.606 local terms energy: -101.406240 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 19.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -229.568387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.568387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.604545 (E_RNA) where: Base-Base interactions energy: -147.744 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.200 local terms energy: -105.659974 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 24.036 (S_DIST_RNA) chem. 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: -387.431432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.431432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.445853 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.929 local terms energy: -116.710400 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 6.014 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -370.016831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003010 (E_RNA) where: Base-Base interactions energy: -263.014 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.479 local terms energy: -120.296844 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -374.346768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.346768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.414280 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -94.480 Base-Backbone interact. energy: 0.506 local terms energy: -116.140308 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -376.579679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.579679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.186239 (E_RNA) where: Base-Base interactions energy: -283.294 where: short stacking energy: -100.448 Base-Backbone interact. energy: -0.161 local terms energy: -103.581273 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -369.761658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.761658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.098361 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -92.716 Base-Backbone interact. energy: -1.178 local terms energy: -106.496122 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -356.051763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.051763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.910126 (E_RNA) where: Base-Base interactions energy: -267.440 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.256 local terms energy: -95.214727 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -388.269469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.269469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.910124 (E_RNA) where: Base-Base interactions energy: -272.772 where: short stacking energy: -101.311 Base-Backbone interact. energy: 1.147 local terms energy: -125.285240 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -21.946 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -370.373696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.373696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.555412 (E_RNA) where: Base-Base interactions energy: -279.273 where: short stacking energy: -95.228 Base-Backbone interact. energy: -0.608 local terms energy: -95.674195 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -302.112296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.112296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.151953 (E_RNA) where: Base-Base interactions energy: -223.283 where: short stacking energy: -77.312 Base-Backbone interact. energy: -0.333 local terms energy: -92.536276 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 14.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -303.108174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.108174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.900701 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.349 local terms energy: -87.557187 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 13.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -411.443630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.443630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.731813 (E_RNA) where: Base-Base interactions energy: -297.650 where: short stacking energy: -95.103 Base-Backbone interact. energy: -0.211 local terms energy: -117.870438 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -372.697325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.697325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.726858 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.223 local terms energy: -112.468265 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -386.364450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.364450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.229374 (E_RNA) where: Base-Base interactions energy: -280.737 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.302 local terms energy: -114.081196 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -349.307921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.307921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.627941 (E_RNA) where: Base-Base interactions energy: -267.174 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.359 local terms energy: -92.560713 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -397.641412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.641412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.567015 (E_RNA) where: Base-Base interactions energy: -285.164 where: short stacking energy: -107.679 Base-Backbone interact. energy: -0.065 local terms energy: -116.338901 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -370.484677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.484677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.624891 (E_RNA) where: Base-Base interactions energy: -272.637 where: short stacking energy: -99.083 Base-Backbone interact. energy: -0.774 local terms energy: -103.213991 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 6.140 (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: 4 Temperature: 1.200000 Total energy: -393.874511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.874511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.659725 (E_RNA) where: Base-Base interactions energy: -296.406 where: short stacking energy: -116.830 Base-Backbone interact. energy: -0.381 local terms energy: -105.070949 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -398.735854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.735854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.000819 (E_RNA) where: Base-Base interactions energy: -289.012 where: short stacking energy: -105.631 Base-Backbone interact. energy: -0.499 local terms energy: -114.489207 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -358.798870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.798870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.930714 (E_RNA) where: Base-Base interactions energy: -269.842 where: short stacking energy: -95.250 Base-Backbone interact. energy: -0.460 local terms energy: -92.948959 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -285.833818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.833818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.969096 (E_RNA) where: Base-Base interactions energy: -215.297 where: short stacking energy: -82.409 Base-Backbone interact. energy: -0.078 local terms energy: -89.593444 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 19.135 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -400.475049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.475049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.299069 (E_RNA) where: Base-Base interactions energy: -285.384 where: short stacking energy: -96.611 Base-Backbone interact. energy: 3.879 local terms energy: -126.793929 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -433.621986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.621986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.222471 (E_RNA) where: Base-Base interactions energy: -320.412 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.359 local terms energy: -115.451076 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -373.641282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.641282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.482133 (E_RNA) where: Base-Base interactions energy: -273.139 where: short stacking energy: -91.703 Base-Backbone interact. energy: 0.373 local terms energy: -110.695160 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -430.854618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.854618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.791859 (E_RNA) where: Base-Base interactions energy: -317.368 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.666 local terms energy: -117.756962 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -343.768120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.768120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.145275 (E_RNA) where: Base-Base interactions energy: -255.406 where: short stacking energy: -85.348 Base-Backbone interact. energy: 3.537 local terms energy: -101.275812 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -424.959387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.959387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.704722 (E_RNA) where: Base-Base interactions energy: -319.815 where: short stacking energy: -118.279 Base-Backbone interact. energy: -0.606 local terms energy: -107.283447 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -26.996 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -338.534434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.534434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.379939 (E_RNA) where: Base-Base interactions energy: -251.544 where: short stacking energy: -94.907 Base-Backbone interact. energy: 1.199 local terms energy: -96.035310 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -403.779287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.779287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.594790 (E_RNA) where: Base-Base interactions energy: -295.667 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.453 local terms energy: -112.475018 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -392.025117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.025117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.722730 (E_RNA) where: Base-Base interactions energy: -286.442 where: short stacking energy: -104.369 Base-Backbone interact. energy: -0.289 local terms energy: -112.991696 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -347.493854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.493854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.572601 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.445 local terms energy: -98.788365 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -449.835533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.835533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.074084 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -112.200 Base-Backbone interact. energy: -0.290 local terms energy: -121.592771 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -389.890315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.890315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.964139 (E_RNA) where: Base-Base interactions energy: -282.093 where: short stacking energy: -83.998 Base-Backbone interact. energy: -0.423 local terms energy: -110.448081 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -455.700839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.700839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.843000 (E_RNA) where: Base-Base interactions energy: -348.233 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.388 local terms energy: -112.222080 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -343.447895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.447895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.392812 (E_RNA) where: Base-Base interactions energy: -238.896 where: short stacking energy: -87.491 Base-Backbone interact. energy: -0.787 local terms energy: -111.710043 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -468.256990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.256990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.400153 (E_RNA) where: Base-Base interactions energy: -333.883 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.215 local terms energy: -136.707054 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -354.028784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.028784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.133904 (E_RNA) where: Base-Base interactions energy: -262.155 where: short stacking energy: -102.303 Base-Backbone interact. energy: -1.120 local terms energy: -100.858310 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -428.302322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.302322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.963899 (E_RNA) where: Base-Base interactions energy: -324.697 where: short stacking energy: -116.384 Base-Backbone interact. energy: -0.428 local terms energy: -107.838543 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -359.456920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.456920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141636 (E_RNA) where: Base-Base interactions energy: -259.777 where: short stacking energy: -93.742 Base-Backbone interact. energy: -0.271 local terms energy: -110.256267 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -388.338885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.338885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.536555 (E_RNA) where: Base-Base interactions energy: -286.796 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.192 local terms energy: -107.549212 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -382.395989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.339642 (E_RNA) where: Base-Base interactions energy: -274.179 where: short stacking energy: -95.189 Base-Backbone interact. energy: -0.972 local terms energy: -115.188252 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -452.546704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.279590 (E_RNA) where: Base-Base interactions energy: -329.379 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.120 local terms energy: -126.780606 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -475.195885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.940858 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -129.479 Base-Backbone interact. energy: 0.958 local terms energy: -128.225810 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -387.377402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.377402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.041574 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -105.296 Base-Backbone interact. energy: 1.152 local terms energy: -125.350591 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -485.198616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.198616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.206007 (E_RNA) where: Base-Base interactions energy: -359.196 where: short stacking energy: -140.732 Base-Backbone interact. energy: -1.406 local terms energy: -129.603668 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 5.007 (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: 7 Temperature: 1.100000 Total energy: -358.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.326421 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -88.512 Base-Backbone interact. energy: -0.541 local terms energy: -103.754754 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -443.659372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.659372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.218780 (E_RNA) where: Base-Base interactions energy: -316.164 where: short stacking energy: -123.370 Base-Backbone interact. energy: 7.533 local terms energy: -142.587421 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -358.752981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.752981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536663 (E_RNA) where: Base-Base interactions energy: -260.538 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.001 local terms energy: -106.997783 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 8.784 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -393.854777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.854777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.790523 (E_RNA) where: Base-Base interactions energy: -276.558 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.456 local terms energy: -124.945108 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -336.091855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.091855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.456569 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.940 local terms energy: -98.500968 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -430.481148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.481148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.515752 (E_RNA) where: Base-Base interactions energy: -318.214 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.788 local terms energy: -117.844379 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -462.862716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.862716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.977822 (E_RNA) where: Base-Base interactions energy: -338.877 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.111 local terms energy: -128.302245 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -476.403647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.403647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.730925 (E_RNA) where: Base-Base interactions energy: -345.279 where: short stacking energy: -126.681 Base-Backbone interact. energy: 0.103 local terms energy: -133.554291 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -501.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523297 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.251 local terms energy: -135.860383 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -368.432472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.432472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.167547 (E_RNA) where: Base-Base interactions energy: -270.772 where: short stacking energy: -98.295 Base-Backbone interact. energy: -0.548 local terms energy: -103.847729 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -467.995489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.995489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984871 (E_RNA) where: Base-Base interactions energy: -343.149 where: short stacking energy: -129.687 Base-Backbone interact. energy: -1.097 local terms energy: -128.738580 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -379.764447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.764447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.951880 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -95.782 Base-Backbone interact. energy: -0.989 local terms energy: -115.913014 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 7.187 (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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -429.477487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.477487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.957239 (E_RNA) where: Base-Base interactions energy: -316.732 where: short stacking energy: -132.698 Base-Backbone interact. energy: -0.593 local terms energy: -119.633003 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -352.783068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.783068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.740775 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -97.181 Base-Backbone interact. energy: 1.063 local terms energy: -95.254195 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -464.929595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.929595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.235324 (E_RNA) where: Base-Base interactions energy: -335.516 where: short stacking energy: -123.768 Base-Backbone interact. energy: 0.261 local terms energy: -133.980300 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -354.425869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.425869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.653345 (E_RNA) where: Base-Base interactions energy: -261.126 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.464 local terms energy: -96.063038 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -469.248405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.248405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.180813 (E_RNA) where: Base-Base interactions energy: -342.110 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.843 local terms energy: -131.228361 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 4.932 (S_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: 9 Temperature: 0.950000 Total energy: -519.221451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.221451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.727178 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.227 local terms energy: -154.061102 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -39.335 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: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -488.547593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.547593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708662 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.302 local terms energy: -132.226742 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -455.163835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.163835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.501717 (E_RNA) where: Base-Base interactions energy: -329.612 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.533 local terms energy: -129.357514 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -379.192313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.192313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.840546 (E_RNA) where: Base-Base interactions energy: -281.212 where: short stacking energy: -92.049 Base-Backbone interact. energy: -0.618 local terms energy: -101.414058 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -431.538711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.538711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.773818 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -114.290 Base-Backbone interact. energy: -0.262 local terms energy: -134.999330 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 7.235 (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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -425.410835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.410835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.936534 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.445 local terms energy: -112.770320 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -497.868024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.868024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.758952 (E_RNA) where: Base-Base interactions energy: -368.831 where: short stacking energy: -139.092 Base-Backbone interact. energy: 0.353 local terms energy: -130.280738 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -42.328 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: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -356.470793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.470793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.302247 (E_RNA) where: Base-Base interactions energy: -255.867 where: short stacking energy: -99.493 Base-Backbone interact. energy: -0.028 local terms energy: -107.408075 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -347.655413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.655413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.818181 (E_RNA) where: Base-Base interactions energy: -253.640 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.129 local terms energy: -103.048966 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -527.863588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.131979 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.358 local terms energy: -141.714148 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -472.545958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.545958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.485443 (E_RNA) where: Base-Base interactions energy: -343.595 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.218 local terms energy: -130.672294 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 1.939 (S_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: 10 Temperature: 1.000000 Total energy: -488.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958404 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -125.673 Base-Backbone interact. energy: 0.224 local terms energy: -143.266409 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -452.802730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.802730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525396 (E_RNA) where: Base-Base interactions energy: -320.727 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.344 local terms energy: -136.454692 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -426.383909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.383909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.492354 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.376 local terms energy: -121.219685 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -34.869 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -356.072228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.072228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.107785 (E_RNA) where: Base-Base interactions energy: -248.959 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.340 local terms energy: -120.808505 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 14.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -507.861606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.861606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.562205 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.002 local terms energy: -141.854689 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -430.877775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.877775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.475599 (E_RNA) where: Base-Base interactions energy: -309.593 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.602 local terms energy: -124.281082 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -29.871 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: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -391.293930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.293930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.020163 (E_RNA) where: Base-Base interactions energy: -286.696 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.189 local terms energy: -115.135066 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -371.565615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.565615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.605212 (E_RNA) where: Base-Base interactions energy: -277.299 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.282 local terms energy: -101.024187 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 7.040 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -539.782169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048545 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.087 local terms energy: -154.504039 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -44.918 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: 11 Temperature: 0.950000 Total energy: -500.076084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.076084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.368865 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -134.270 Base-Backbone interact. energy: 0.045 local terms energy: -143.884509 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -446.695853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.695853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.454301 (E_RNA) where: Base-Base interactions energy: -325.249 where: short stacking energy: -125.727 Base-Backbone interact. energy: -0.572 local terms energy: -126.633839 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -449.494055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.494055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.895097 (E_RNA) where: Base-Base interactions energy: -316.154 where: short stacking energy: -127.202 Base-Backbone interact. energy: 0.927 local terms energy: -142.668208 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 8.401 (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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -439.110259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.110259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.336993 (E_RNA) where: Base-Base interactions energy: -314.897 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.857 local terms energy: -129.069292 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -502.705926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.705926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.173696 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.355 local terms energy: -124.094820 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -336.794007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.794007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.424383 (E_RNA) where: Base-Base interactions energy: -240.903 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.246 local terms energy: -116.517283 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 20.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -424.121274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.121274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.081026 (E_RNA) where: Base-Base interactions energy: -309.206 where: short stacking energy: -117.294 Base-Backbone interact. energy: 0.118 local terms energy: -123.993270 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -401.856477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.856477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.599550 (E_RNA) where: Base-Base interactions energy: -300.017 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.248 local terms energy: -107.334622 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -353.348601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.348601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.845501 (E_RNA) where: Base-Base interactions energy: -250.178 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.005 local terms energy: -107.661713 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -519.325666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.325666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.595440 (E_RNA) where: Base-Base interactions energy: -370.177 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.820 local terms energy: -151.037162 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -501.870881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.870881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463919 (E_RNA) where: Base-Base interactions energy: -359.327 where: short stacking energy: -131.759 Base-Backbone interact. energy: 0.115 local terms energy: -143.252156 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -476.384051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.384051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.427337 (E_RNA) where: Base-Base interactions energy: -349.209 where: short stacking energy: -133.395 Base-Backbone interact. energy: 0.282 local terms energy: -131.500436 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -31.215 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -458.991109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.991109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.012383 (E_RNA) where: Base-Base interactions energy: -328.843 where: short stacking energy: -130.192 Base-Backbone interact. energy: -0.383 local terms energy: -137.786356 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -528.565965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.227095 (E_RNA) where: Base-Base interactions energy: -384.373 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.309 local terms energy: -144.544528 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -439.933067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.933067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.271298 (E_RNA) where: Base-Base interactions energy: -314.691 where: short stacking energy: -118.804 Base-Backbone interact. energy: 0.103 local terms energy: -133.683270 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -418.574917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.574917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.069315 (E_RNA) where: Base-Base interactions energy: -303.282 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.577 local terms energy: -124.665093 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -462.128359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.128359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.578863 (E_RNA) where: Base-Base interactions energy: -344.457 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.015 local terms energy: -122.107116 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -405.816104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.816104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.962409 (E_RNA) where: Base-Base interactions energy: -310.046 where: short stacking energy: -113.878 Base-Backbone interact. energy: 0.454 local terms energy: -99.370868 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -381.173028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.173028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.451367 (E_RNA) where: Base-Base interactions energy: -276.651 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.330 local terms energy: -118.470326 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 14.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -529.564762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.564762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495987 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.349 local terms energy: -147.873359 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -466.693674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.693674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.647591 (E_RNA) where: Base-Base interactions energy: -339.432 where: short stacking energy: -129.245 Base-Backbone interact. energy: -1.253 local terms energy: -128.087456 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -491.903968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.903968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.553927 (E_RNA) where: Base-Base interactions energy: -355.210 where: short stacking energy: -130.654 Base-Backbone interact. energy: 1.141 local terms energy: -138.484828 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -534.111126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.111126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217787 (E_RNA) where: Base-Base interactions energy: -383.761 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.000 local terms energy: -150.456008 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -461.383641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.383641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.163112 (E_RNA) where: Base-Base interactions energy: -339.060 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.252 local terms energy: -127.850976 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -438.110101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.110101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.635285 (E_RNA) where: Base-Base interactions energy: -319.907 where: short stacking energy: -125.024 Base-Backbone interact. energy: -0.392 local terms energy: -126.379862 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -422.801621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.801621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.866072 (E_RNA) where: Base-Base interactions energy: -315.810 where: short stacking energy: -118.704 Base-Backbone interact. energy: -0.424 local terms energy: -115.631378 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -474.407137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.407137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.065980 (E_RNA) where: Base-Base interactions energy: -340.797 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.758 local terms energy: -137.731686 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -418.065918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.065918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.101862 (E_RNA) where: Base-Base interactions energy: -318.239 where: short stacking energy: -114.087 Base-Backbone interact. energy: -0.148 local terms energy: -102.714432 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -377.072766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.072766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.349954 (E_RNA) where: Base-Base interactions energy: -269.021 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.411 local terms energy: -120.918532 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 13.277 (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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -527.581303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.581303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.912548 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.062 local terms energy: -155.087687 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -472.140750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.140750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.361769 (E_RNA) where: Base-Base interactions energy: -339.731 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.898 local terms energy: -133.732552 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -532.133882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.133882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.595535 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.253 local terms energy: -140.671474 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -511.509144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.509144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850482 (E_RNA) where: Base-Base interactions energy: -367.235 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.125 local terms energy: -145.756843 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -448.183855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.183855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.722773 (E_RNA) where: Base-Base interactions energy: -328.357 where: short stacking energy: -134.316 Base-Backbone interact. energy: -1.006 local terms energy: -127.358884 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -425.931673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.931673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.715821 (E_RNA) where: Base-Base interactions energy: -305.035 where: short stacking energy: -112.128 Base-Backbone interact. energy: 2.546 local terms energy: -134.624648 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 10.784 (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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -505.693212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.693212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.953838 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.039 local terms energy: -140.915027 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -45.156 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -415.343964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.343964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.891857 (E_RNA) where: Base-Base interactions energy: -305.955 where: short stacking energy: -113.045 Base-Backbone interact. energy: -1.024 local terms energy: -116.369300 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -459.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.662954 (E_RNA) where: Base-Base interactions energy: -353.167 where: short stacking energy: -132.757 Base-Backbone interact. energy: 0.201 local terms energy: -111.697617 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -390.649503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.649503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.306451 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -110.793 Base-Backbone interact. energy: 2.148 local terms energy: -109.651481 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 10.657 (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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -537.583076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.583076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.817465 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.077 local terms energy: -155.602215 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -539.230574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.230574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.642555 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.052 local terms energy: -147.566909 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -45.063 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -462.737356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.737356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.757629 (E_RNA) where: Base-Base interactions energy: -331.271 where: short stacking energy: -108.823 Base-Backbone interact. energy: 1.289 local terms energy: -133.775201 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -33.046 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: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -451.453255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.453255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.936501 (E_RNA) where: Base-Base interactions energy: -320.950 where: short stacking energy: -130.789 Base-Backbone interact. energy: 0.720 local terms energy: -139.706337 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -500.021840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.021840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.126253 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -135.646 Base-Backbone interact. energy: 1.529 local terms energy: -135.257350 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -517.073612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.073612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.939600 (E_RNA) where: Base-Base interactions energy: -377.099 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.015 local terms energy: -143.396202 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -424.948340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.948340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.005753 (E_RNA) where: Base-Base interactions energy: -304.901 where: short stacking energy: -124.225 Base-Backbone interact. energy: -0.463 local terms energy: -127.493312 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -459.949940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.949940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.929293 (E_RNA) where: Base-Base interactions energy: -338.058 where: short stacking energy: -120.240 Base-Backbone interact. energy: 1.574 local terms energy: -124.444828 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -421.878595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.878595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.450767 (E_RNA) where: Base-Base interactions energy: -291.789 where: short stacking energy: -117.982 Base-Backbone interact. energy: -0.285 local terms energy: -134.649252 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -439.123003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.123003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.234485 (E_RNA) where: Base-Base interactions energy: -323.701 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.450 local terms energy: -117.083111 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -555.797351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.218762 (E_RNA) where: Base-Base interactions energy: -396.986 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.091 local terms energy: -159.141852 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -547.288332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517279 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.011 local terms energy: -154.214599 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -480.252548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.252548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.062243 (E_RNA) where: Base-Base interactions energy: -346.941 where: short stacking energy: -136.813 Base-Backbone interact. energy: -1.001 local terms energy: -136.120494 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -460.270728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.270728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.749514 (E_RNA) where: Base-Base interactions energy: -329.388 where: short stacking energy: -131.901 Base-Backbone interact. energy: -0.128 local terms energy: -133.233798 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -34.240 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -530.967010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.967010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.181021 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.003 local terms energy: -149.043328 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -491.181380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.181380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.573413 (E_RNA) where: Base-Base interactions energy: -358.425 where: short stacking energy: -132.984 Base-Backbone interact. energy: -0.327 local terms energy: -133.821511 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -466.844609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.844609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.507344 (E_RNA) where: Base-Base interactions energy: -334.557 where: short stacking energy: -123.903 Base-Backbone interact. energy: -0.062 local terms energy: -133.888178 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -418.522827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.522827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.876463 (E_RNA) where: Base-Base interactions energy: -294.332 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.180 local terms energy: -132.887981 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -464.851654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.851654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.557553 (E_RNA) where: Base-Base interactions energy: -335.618 where: short stacking energy: -122.640 Base-Backbone interact. energy: -0.014 local terms energy: -129.926041 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -407.643003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.643003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.462618 (E_RNA) where: Base-Base interactions energy: -316.517 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.597 local terms energy: -105.834723 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 14.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -544.501752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.599147 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.042 local terms energy: -156.315540 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.176598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.176598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.843527 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.002 local terms energy: -156.904816 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -475.341765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.341765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.081191 (E_RNA) where: Base-Base interactions energy: -350.492 where: short stacking energy: -142.042 Base-Backbone interact. energy: -0.853 local terms energy: -135.735999 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -545.848727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.848727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021667 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.125 local terms energy: -146.241740 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -459.874607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.874607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256990 (E_RNA) where: Base-Base interactions energy: -341.359 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.041 local terms energy: -120.857785 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -496.362042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.362042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.758479 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -148.517 Base-Backbone interact. energy: 1.145 local terms energy: -129.836009 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -454.048514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.048514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.614593 (E_RNA) where: Base-Base interactions energy: -336.121 where: short stacking energy: -128.840 Base-Backbone interact. energy: -0.008 local terms energy: -119.484860 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 1.566 (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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -486.891953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.757155 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.063 local terms energy: -137.444460 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 1.865 (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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -387.686052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.686052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.385652 (E_RNA) where: Base-Base interactions energy: -290.532 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.007 local terms energy: -102.842984 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -386.362650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.362650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.225987 (E_RNA) where: Base-Base interactions energy: -271.410 where: short stacking energy: -108.747 Base-Backbone interact. energy: -1.041 local terms energy: -126.890627 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 12.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -551.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.409969 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.072 local terms energy: -152.804651 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -45.404 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: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -533.578674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.578674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.639971 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.215 local terms energy: -144.898491 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -555.299482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468164 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -165.871 Base-Backbone interact. energy: 0.663 local terms energy: -156.364290 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -475.592964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.189765 (E_RNA) where: Base-Base interactions energy: -336.801 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.430 local terms energy: -150.958926 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 12.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -500.108681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.108681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.218639 (E_RNA) where: Base-Base interactions energy: -370.643 where: short stacking energy: -142.751 Base-Backbone interact. energy: 0.504 local terms energy: -131.080145 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -37.955 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -466.168282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.168282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.251915 (E_RNA) where: Base-Base interactions energy: -343.121 where: short stacking energy: -117.572 Base-Backbone interact. energy: 1.985 local terms energy: -126.116363 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -515.221121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.221121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.447109 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.005 local terms energy: -137.413852 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -43.602 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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -472.228374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.228374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.937857 (E_RNA) where: Base-Base interactions energy: -344.572 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.111 local terms energy: -128.254122 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -39.908 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -381.183226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.183226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.603641 (E_RNA) where: Base-Base interactions energy: -274.116 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.465 local terms energy: -114.548603 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -385.147644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.871136 (E_RNA) where: Base-Base interactions energy: -286.371 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.407 local terms energy: -110.913033 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -559.336359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.336359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.430503 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.063 local terms energy: -152.578253 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -572.231814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932054 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.217 local terms energy: -165.311691 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.867 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: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -536.844874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.844874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099724 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.157 local terms energy: -156.882396 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -44.401 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -518.984464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.984464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.499861 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -142.911 Base-Backbone interact. energy: 0.250 local terms energy: -140.274336 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -480.386940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.386940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.749326 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.829 local terms energy: -149.314559 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 12.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -516.131639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.131639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.167901 (E_RNA) where: Base-Base interactions energy: -375.846 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.016 local terms energy: -142.305897 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 2.036 (S_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: -486.753599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.575476 (E_RNA) where: Base-Base interactions energy: -352.961 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.090 local terms energy: -134.523552 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.584 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -482.150947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.818561 (E_RNA) where: Base-Base interactions energy: -351.579 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.027 local terms energy: -131.212892 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -400.559345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.559345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.104422 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -117.123 Base-Backbone interact. energy: 4.457 local terms energy: -116.542827 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -393.653156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.653156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.184817 (E_RNA) where: Base-Base interactions energy: -288.171 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.572 local terms energy: -114.776898 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -567.920263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.920263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067176 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.199 local terms energy: -158.243985 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -48.369 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: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -562.456926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.703196 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.682 local terms energy: -157.533023 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.958 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: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -528.642855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.642855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.384936 (E_RNA) where: Base-Base interactions energy: -382.941 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.071 local terms energy: -146.373341 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -524.544324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.915102 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -146.151 Base-Backbone interact. energy: 0.370 local terms energy: -148.667315 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -525.128076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.831926 (E_RNA) where: Base-Base interactions energy: -381.147 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.282 local terms energy: -144.403108 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -455.493154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.493154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.061532 (E_RNA) where: Base-Base interactions energy: -328.369 where: short stacking energy: -123.614 Base-Backbone interact. energy: 0.846 local terms energy: -140.538382 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 12.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -512.009565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.009565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.698879 (E_RNA) where: Base-Base interactions energy: -363.588 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.003 local terms energy: -151.410455 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -479.251651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.251651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.700212 (E_RNA) where: Base-Base interactions energy: -341.784 where: short stacking energy: -126.995 Base-Backbone interact. energy: 0.066 local terms energy: -137.982209 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -41.511 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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -398.834665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.834665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.226573 (E_RNA) where: Base-Base interactions energy: -291.588 where: short stacking energy: -117.551 Base-Backbone interact. energy: 0.105 local terms energy: -117.757911 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -398.314993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.314993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.172436 (E_RNA) where: Base-Base interactions energy: -293.836 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.428 local terms energy: -114.908930 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 10.857 (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: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -568.432040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729970 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.037 local terms energy: -168.870172 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -52.142 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -550.411038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578895 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.087 local terms energy: -146.008189 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -548.418294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.241402 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.155 local terms energy: -158.132738 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -46.824 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -539.128029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422510 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.034 local terms energy: -144.476650 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -496.856521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.856521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.124495 (E_RNA) where: Base-Base interactions energy: -357.663 where: short stacking energy: -134.477 Base-Backbone interact. energy: 0.152 local terms energy: -140.613544 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -537.850865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.063306 (E_RNA) where: Base-Base interactions energy: -393.065 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.013 local terms energy: -146.812822 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -456.688570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.688570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.332065 (E_RNA) where: Base-Base interactions energy: -343.723 where: short stacking energy: -131.974 Base-Backbone interact. energy: 1.168 local terms energy: -125.776866 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 11.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -415.038174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.038174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.358592 (E_RNA) where: Base-Base interactions energy: -303.786 where: short stacking energy: -117.688 Base-Backbone interact. energy: 0.536 local terms energy: -118.108812 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -478.309444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.309444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.896143 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.124 local terms energy: -129.327072 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -39.829 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -395.312487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.312487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.081835 (E_RNA) where: Base-Base interactions energy: -285.736 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.210 local terms energy: -115.135507 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -561.659659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.796378 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.151 local terms energy: -161.525443 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -553.039593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.039593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320438 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -159.045 Base-Backbone interact. energy: 0.668 local terms energy: -154.999047 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.230 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -548.088737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.088737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599373 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.157 local terms energy: -143.921156 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.774 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -540.471877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.471877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.593967 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.674 local terms energy: -149.663578 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -48.066 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -542.492556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.492556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.854171 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.588 local terms energy: -159.352963 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -500.546210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.546210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.859079 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.082 local terms energy: -134.483092 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -35.202 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: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -469.417360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.417360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.611352 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.024 local terms energy: -139.865659 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -34.792 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -434.400562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.400562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.222715 (E_RNA) where: Base-Base interactions energy: -315.018 where: short stacking energy: -120.616 Base-Backbone interact. energy: -0.600 local terms energy: -123.604551 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 4.822 (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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -482.352068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.761749 (E_RNA) where: Base-Base interactions energy: -359.700 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.396 local terms energy: -123.665753 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 1.410 (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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -408.966938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.966938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.515448 (E_RNA) where: Base-Base interactions energy: -298.868 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.148 local terms energy: -116.499483 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -558.470869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733985 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.276 local terms energy: -159.073230 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.287 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: 23 Temperature: 0.950000 Total energy: -562.784202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089978 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.073 local terms energy: -163.375206 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -51.572 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -560.059440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125016 (E_RNA) where: Base-Base interactions energy: -407.065 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.125 local terms energy: -153.159263 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -550.470810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.470810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711929 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.002 local terms energy: -155.487914 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -531.206021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.206021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.416191 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.243 local terms energy: -143.381649 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -504.272178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.272178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.446291 (E_RNA) where: Base-Base interactions energy: -360.873 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.009 local terms energy: -143.563723 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -458.919607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.919607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.403651 (E_RNA) where: Base-Base interactions energy: -342.252 where: short stacking energy: -127.219 Base-Backbone interact. energy: -0.097 local terms energy: -118.054475 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -33.602 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: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -496.614295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.614295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.820534 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -143.909 Base-Backbone interact. energy: 0.420 local terms energy: -130.094496 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -422.523732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.523732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.521494 (E_RNA) where: Base-Base interactions energy: -301.035 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.311 local terms energy: -127.175432 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 5.998 (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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -396.218833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.200264 (E_RNA) where: Base-Base interactions energy: -301.957 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.739 local terms energy: -99.504276 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -562.329862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555906 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.007 local terms energy: -151.995556 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -47.180 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -555.703709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.703709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.909916 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.001 local terms energy: -155.080147 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -556.351367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498941 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.011 local terms energy: -149.401161 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -554.756733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.880192 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.283 local terms energy: -159.082231 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -533.773501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.384212 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -146.900 Base-Backbone interact. energy: -0.131 local terms energy: -156.126111 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -501.231519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.231519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.820295 (E_RNA) where: Base-Base interactions energy: -364.432 where: short stacking energy: -142.415 Base-Backbone interact. energy: 0.529 local terms energy: -137.917079 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -506.713409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.713409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072515 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.082 local terms energy: -134.280838 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -443.789124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.789124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131578 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -120.660 Base-Backbone interact. energy: 0.000 local terms energy: -118.993074 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -431.181503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.181503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.507264 (E_RNA) where: Base-Base interactions energy: -313.789 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.024 local terms energy: -118.694597 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -406.998615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.998615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.700737 (E_RNA) where: Base-Base interactions energy: -298.626 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.920 local terms energy: -118.154310 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -557.261362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736477 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.006 local terms energy: -152.166396 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -578.148060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226073 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.291 local terms energy: -161.140743 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -552.905020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.156546 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.050 local terms energy: -148.700458 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -549.366253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725451 (E_RNA) where: Base-Base interactions energy: -396.158 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.008 local terms energy: -153.558951 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -543.915473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.915473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089605 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.001 local terms energy: -144.546646 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -493.728955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.728955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.745018 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.478 local terms energy: -125.882522 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -496.715666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.715666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165013 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.648 local terms energy: -132.775159 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -36.699 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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -409.587275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.587275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.117293 (E_RNA) where: Base-Base interactions energy: -302.849 where: short stacking energy: -107.781 Base-Backbone interact. energy: -0.201 local terms energy: -108.211665 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -415.221828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.221828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.292845 (E_RNA) where: Base-Base interactions energy: -303.250 where: short stacking energy: -108.977 Base-Backbone interact. energy: 2.090 local terms energy: -119.132266 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -400.629420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.629420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.775331 (E_RNA) where: Base-Base interactions energy: -277.657 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.010 local terms energy: -129.108339 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -569.139392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.139392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296379 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.123 local terms energy: -156.540361 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -550.354417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.354417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761171 (E_RNA) where: Base-Base interactions energy: -396.282 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.701 local terms energy: -153.778135 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -45.013 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -560.197483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665113 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.047 local terms energy: -154.978895 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.083 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -536.546733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.546733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.996351 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.001 local terms energy: -152.473743 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.336 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -525.166601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.166601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306002 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.975 local terms energy: -146.198810 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -41.402 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -525.038481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.038481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.245722 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.051 local terms energy: -151.315944 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -45.752 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -494.737691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.737691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.104393 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.031 local terms energy: -131.627094 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -40.265 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -402.199742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.199742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.813554 (E_RNA) where: Base-Base interactions energy: -292.452 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.063 local terms energy: -115.298605 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -438.053363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.053363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.949341 (E_RNA) where: Base-Base interactions energy: -315.518 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.353 local terms energy: -125.078194 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -426.116562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.116562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.178062 (E_RNA) where: Base-Base interactions energy: -317.812 where: short stacking energy: -110.790 Base-Backbone interact. energy: 2.103 local terms energy: -112.469197 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -569.968316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.253573 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.125 local terms energy: -162.962496 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -564.287335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.287335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.464405 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.002 local terms energy: -158.244136 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -541.124931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.124931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139677 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.016 local terms energy: -145.446511 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -525.269732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.269732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.136432 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.541 local terms energy: -146.448013 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -538.310955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.310955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.663303 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.100 local terms energy: -146.701531 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -528.131239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.131239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.436533 (E_RNA) where: Base-Base interactions energy: -380.221 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.264 local terms energy: -147.951408 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -495.829539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.829539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.094159 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.486 local terms energy: -136.216180 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -434.709379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.709379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.357614 (E_RNA) where: Base-Base interactions energy: -315.614 where: short stacking energy: -115.637 Base-Backbone interact. energy: 3.647 local terms energy: -126.390840 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -426.863688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.863688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.465293 (E_RNA) where: Base-Base interactions energy: -314.564 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.010 local terms energy: -114.890826 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -32.762 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: 27 Temperature: 1.350000 Total energy: -420.925084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.925084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.407967 (E_RNA) where: Base-Base interactions energy: -310.729 where: short stacking energy: -129.112 Base-Backbone interact. energy: -0.386 local terms energy: -113.292758 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -574.372522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.787298 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.004 local terms energy: -169.003223 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -562.294662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.294662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.864109 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.296 local terms energy: -161.836962 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -540.802836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213028 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.137 local terms energy: -150.339614 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -531.662019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.662019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.734685 (E_RNA) where: Base-Base interactions energy: -383.585 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.175 local terms energy: -147.975237 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -41.670 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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -532.348308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.348308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600434 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -154.295 Base-Backbone interact. energy: 0.438 local terms energy: -140.644318 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -47.411 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -530.126258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.496648 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.123 local terms energy: -137.583012 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -490.344910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.344910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.964266 (E_RNA) where: Base-Base interactions energy: -363.097 where: short stacking energy: -135.109 Base-Backbone interact. energy: 3.102 local terms energy: -130.969467 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -443.341284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.341284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.299636 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.985 local terms energy: -130.659226 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -36.532 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -440.081517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.081517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.548494 (E_RNA) where: Base-Base interactions energy: -321.358 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.231 local terms energy: -119.959539 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -426.111291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.111291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.444473 (E_RNA) where: Base-Base interactions energy: -315.496 where: short stacking energy: -115.476 Base-Backbone interact. energy: 2.776 local terms energy: -114.724771 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -567.952362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166565 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.022 local terms energy: -166.280908 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -566.782906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894820 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.489 local terms energy: -160.966278 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -535.794131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.794131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.092432 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -157.098 Base-Backbone interact. energy: 1.734 local terms energy: -143.697880 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -47.347 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -552.009889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.532761 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.036 local terms energy: -150.138980 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -47.421 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -523.855273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.855273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.057547 (E_RNA) where: Base-Base interactions energy: -374.009 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.370 local terms energy: -149.755110 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -492.276956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.276956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.655002 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.034 local terms energy: -132.967350 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -33.188 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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -518.544712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.544712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740400 (E_RNA) where: Base-Base interactions energy: -374.129 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.008 local terms energy: -144.602999 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.335 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -442.487185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.487185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.637262 (E_RNA) where: Base-Base interactions energy: -311.001 where: short stacking energy: -122.579 Base-Backbone interact. energy: 0.763 local terms energy: -136.399095 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -445.322133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.322133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.529343 (E_RNA) where: Base-Base interactions energy: -322.276 where: short stacking energy: -121.056 Base-Backbone interact. energy: 0.711 local terms energy: -128.455128 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -428.386879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.386879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.869681 (E_RNA) where: Base-Base interactions energy: -312.143 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.816 local terms energy: -116.910833 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 1.483 (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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -565.335444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604113 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.004 local terms energy: -162.221291 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -564.067608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278854 (E_RNA) where: Base-Base interactions energy: -407.482 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.576 local terms energy: -156.835380 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -545.695073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.695073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.985421 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -146.127 Base-Backbone interact. energy: 1.104 local terms energy: -159.172422 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -539.291577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.464132 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -151.566 Base-Backbone interact. energy: 0.013 local terms energy: -146.787379 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -498.133233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.133233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.409741 (E_RNA) where: Base-Base interactions energy: -358.286 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.043 local terms energy: -140.081506 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -36.661 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: 30 Temperature: 1.150000 Total energy: -507.037098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.037098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256846 (E_RNA) where: Base-Base interactions energy: -356.819 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.309 local terms energy: -150.241498 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -520.827854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.827854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140230 (E_RNA) where: Base-Base interactions energy: -385.371 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.004 local terms energy: -135.765197 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -433.450755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.450755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.094793 (E_RNA) where: Base-Base interactions energy: -309.795 where: short stacking energy: -121.106 Base-Backbone interact. energy: 0.496 local terms energy: -128.795447 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -428.859134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.859134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.664128 (E_RNA) where: Base-Base interactions energy: -309.548 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.029 local terms energy: -123.086371 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -422.438709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.438709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.430408 (E_RNA) where: Base-Base interactions energy: -298.628 where: short stacking energy: -107.918 Base-Backbone interact. energy: -0.324 local terms energy: -127.479088 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -32.480 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -572.772464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.036779 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.002 local terms energy: -165.376506 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.588 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: 31 Temperature: 0.950000 Total energy: -552.680265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956634 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.002 local terms energy: -156.995055 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -568.331380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.331380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579277 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.001 local terms energy: -169.622821 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -49.601 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: 31 Temperature: 1.050000 Total energy: -503.481216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.769104 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -132.454 Base-Backbone interact. energy: 0.230 local terms energy: -135.937852 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.589 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -519.091931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.316156 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.022 local terms energy: -140.741540 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -42.968 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: 31 Temperature: 1.150000 Total energy: -499.889710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.889710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.632347 (E_RNA) where: Base-Base interactions energy: -357.736 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.007 local terms energy: -142.903983 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -527.516313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.516313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.357200 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -149.176 Base-Backbone interact. energy: 0.078 local terms energy: -140.147992 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -438.273664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.273664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.991846 (E_RNA) where: Base-Base interactions energy: -309.438 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.159 local terms energy: -131.395381 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -420.253696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.253696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.839232 (E_RNA) where: Base-Base interactions energy: -295.526 where: short stacking energy: -112.725 Base-Backbone interact. energy: 0.534 local terms energy: -129.847033 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -430.315393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.315393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.943090 (E_RNA) where: Base-Base interactions energy: -313.226 where: short stacking energy: -118.603 Base-Backbone interact. energy: 1.213 local terms energy: -120.929608 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -579.354237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590749 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.002 local terms energy: -171.003299 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -557.589573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736605 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.005 local terms energy: -158.998910 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -560.811652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.811652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437784 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.041 local terms energy: -165.149185 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.478 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -511.048931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.484742 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.035 local terms energy: -138.067959 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -537.231297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.508806 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.002 local terms energy: -154.879877 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -527.413022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.413022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.690059 (E_RNA) where: Base-Base interactions energy: -377.084 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.186 local terms energy: -150.825824 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -514.421352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.961375 (E_RNA) where: Base-Base interactions energy: -377.359 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.119 local terms energy: -137.556446 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -468.157411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.157411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.320353 (E_RNA) where: Base-Base interactions energy: -344.058 where: short stacking energy: -126.331 Base-Backbone interact. energy: 1.172 local terms energy: -128.433955 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -436.658028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.658028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.672475 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -121.365 Base-Backbone interact. energy: 2.813 local terms energy: -120.531598 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -431.672155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.672155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.822115 (E_RNA) where: Base-Base interactions energy: -319.552 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.181 local terms energy: -114.089731 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -566.750985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085653 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.001 local terms energy: -165.705935 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -569.921040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215598 (E_RNA) where: Base-Base interactions energy: -399.629 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.001 local terms energy: -171.106129 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -546.220318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584051 (E_RNA) where: Base-Base interactions energy: -387.771 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.238 local terms energy: -158.574461 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.170 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -528.960114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.096016 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.033 local terms energy: -151.014345 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.084 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -486.736386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.132928 (E_RNA) where: Base-Base interactions energy: -359.152 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.628 local terms energy: -129.353370 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -522.422375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.422375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.653433 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.002 local terms energy: -149.153612 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -44.116 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -508.724780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.724780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.123596 (E_RNA) where: Base-Base interactions energy: -355.869 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.557 local terms energy: -152.697535 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -41.100 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: 33 Temperature: 1.250000 Total energy: -442.771155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.771155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.097235 (E_RNA) where: Base-Base interactions energy: -327.538 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.989 local terms energy: -115.569461 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -446.161319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.161319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.243633 (E_RNA) where: Base-Base interactions energy: -325.792 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.333 local terms energy: -122.119007 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -431.043852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.043852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.677750 (E_RNA) where: Base-Base interactions energy: -311.507 where: short stacking energy: -117.847 Base-Backbone interact. energy: -0.856 local terms energy: -125.984667 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -567.083194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308265 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.000 local terms energy: -154.468082 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.485 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -560.215401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484308 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.041 local terms energy: -157.675647 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -554.234094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.234094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634499 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.158 local terms energy: -160.538610 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.902 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -521.678083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.678083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150685 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.160 local terms energy: -145.045968 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -544.199550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.476572 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.042 local terms energy: -151.412081 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.577 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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -503.111511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.111511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.759621 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.019 local terms energy: -134.651508 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -39.245 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -508.247075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.247075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.342617 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.084 local terms energy: -130.947483 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -42.619 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: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -466.419717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.804562 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -126.841 Base-Backbone interact. energy: 0.164 local terms energy: -126.645998 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -442.180868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.180868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.861454 (E_RNA) where: Base-Base interactions energy: -325.239 where: short stacking energy: -114.970 Base-Backbone interact. energy: 0.108 local terms energy: -120.730139 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -28.451 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -430.323899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.323899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.401144 (E_RNA) where: Base-Base interactions energy: -326.974 where: short stacking energy: -120.545 Base-Backbone interact. energy: 8.631 local terms energy: -114.154246 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -573.016107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.016107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344253 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.002 local terms energy: -161.561109 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.163 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -573.033417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184745 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.381582 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -45.995 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: 35 Temperature: 1.000000 Total energy: -550.350021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755148 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.129 local terms energy: -155.172568 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -534.299604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.299604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.834088 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.791 local terms energy: -150.919057 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -518.468749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.468749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.582620 (E_RNA) where: Base-Base interactions energy: -369.252 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.004 local terms energy: -149.595253 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -516.502785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.502785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.763473 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.006 local terms energy: -144.208892 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -491.827031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.651947 (E_RNA) where: Base-Base interactions energy: -358.124 where: short stacking energy: -129.148 Base-Backbone interact. energy: -0.019 local terms energy: -134.509318 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -38.633 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -460.606647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.606647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.667086 (E_RNA) where: Base-Base interactions energy: -331.210 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.016 local terms energy: -132.441102 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -446.502779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.502779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.309827 (E_RNA) where: Base-Base interactions energy: -312.636 where: short stacking energy: -118.747 Base-Backbone interact. energy: 1.684 local terms energy: -136.357258 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -427.871907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.871907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.256392 (E_RNA) where: Base-Base interactions energy: -307.493 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.021 local terms energy: -121.742683 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -570.363764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.363764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653881 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.001 local terms energy: -160.788061 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -49.304 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: 36 Temperature: 0.950000 Total energy: -573.797330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980821 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.001 local terms energy: -160.363540 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -565.650673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775091 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.394118 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -543.494974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650639 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.635 local terms energy: -152.176371 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -516.509473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.509473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.046252 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.041 local terms energy: -141.380349 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -519.285620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.699048 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.003 local terms energy: -145.231736 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -43.131 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -478.833003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.833003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564219 (E_RNA) where: Base-Base interactions energy: -347.730 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.007 local terms energy: -131.827593 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -37.161 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: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -454.443269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.443269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.908519 (E_RNA) where: Base-Base interactions energy: -332.938 where: short stacking energy: -126.013 Base-Backbone interact. energy: 0.479 local terms energy: -123.449395 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -36.700 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: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -436.411264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.411264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.001054 (E_RNA) where: Base-Base interactions energy: -332.729 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.148 local terms energy: -108.123876 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -421.249954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.249954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.899867 (E_RNA) where: Base-Base interactions energy: -306.201 where: short stacking energy: -110.337 Base-Backbone interact. energy: 0.704 local terms energy: -121.882339 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -572.212602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.212602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.372160 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.004 local terms energy: -164.672395 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -564.474394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629419 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.009 local terms energy: -163.498750 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -567.849230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.849230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012554 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.197 local terms energy: -167.016653 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -549.588675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.588675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980031 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.002 local terms energy: -154.673680 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -43.206 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -527.882071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.882071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.269292 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.281 local terms energy: -145.462863 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -513.828631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.828631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.099944 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.039 local terms energy: -139.740395 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -42.476 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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -485.469869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.106356 (E_RNA) where: Base-Base interactions energy: -350.517 where: short stacking energy: -130.352 Base-Backbone interact. energy: 2.117 local terms energy: -137.706219 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -38.408 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -459.146244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.839270 (E_RNA) where: Base-Base interactions energy: -340.853 where: short stacking energy: -127.219 Base-Backbone interact. energy: 0.389 local terms energy: -122.374910 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -429.765980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.765980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.796921 (E_RNA) where: Base-Base interactions energy: -314.441 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.717 local terms energy: -117.638844 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -402.148360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.148360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.030997 (E_RNA) where: Base-Base interactions energy: -289.547 where: short stacking energy: -110.078 Base-Backbone interact. energy: -0.375 local terms energy: -121.120427 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -569.931452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.931452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085152 (E_RNA) where: Base-Base interactions energy: -401.175 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.082 local terms energy: -168.827608 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.663 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -561.701175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.701175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808887 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.282 local terms energy: -162.333977 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -556.408304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917673 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.006 local terms energy: -159.441012 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -49.443 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -544.883459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038611 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.001 local terms energy: -156.411001 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -41.408 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -536.714155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.714155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319510 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.001 local terms energy: -146.556105 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -513.021603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.021603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689995 (E_RNA) where: Base-Base interactions energy: -368.116 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.101 local terms energy: -145.472955 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -43.302 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -490.585471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.585471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.068412 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.129 local terms energy: -132.277778 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -34.363 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -438.566794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.566794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.656502 (E_RNA) where: Base-Base interactions energy: -316.235 where: short stacking energy: -119.930 Base-Backbone interact. energy: 0.676 local terms energy: -126.097448 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -446.051723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.051723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.754754 (E_RNA) where: Base-Base interactions energy: -324.286 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.798 local terms energy: -125.366725 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -423.513413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.513413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.585783 (E_RNA) where: Base-Base interactions energy: -305.835 where: short stacking energy: -99.674 Base-Backbone interact. energy: 1.296 local terms energy: -120.047385 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -560.250584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614363 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.256 local terms energy: -153.927158 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -45.242 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -565.937809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032009 (E_RNA) where: Base-Base interactions energy: -405.383 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.002 local terms energy: -160.647026 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.606 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -548.553209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.553209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781006 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.003 local terms energy: -155.865706 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -45.904 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -545.896330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.896330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522633 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.008 local terms energy: -157.734650 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -536.030717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.030717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.446523 (E_RNA) where: Base-Base interactions energy: -379.474 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.588 local terms energy: -156.384736 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -507.146136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971737 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.195 local terms energy: -138.981506 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -46.189 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -483.489095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.489095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.054269 (E_RNA) where: Base-Base interactions energy: -347.603 where: short stacking energy: -128.772 Base-Backbone interact. energy: -0.023 local terms energy: -138.139418 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -460.142416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.142416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781763 (E_RNA) where: Base-Base interactions energy: -331.453 where: short stacking energy: -129.851 Base-Backbone interact. energy: 2.038 local terms energy: -136.558621 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -428.118007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.118007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.490323 (E_RNA) where: Base-Base interactions energy: -314.310 where: short stacking energy: -109.058 Base-Backbone interact. energy: 0.629 local terms energy: -116.809369 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -399.426477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.426477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.330898 (E_RNA) where: Base-Base interactions energy: -290.247 where: short stacking energy: -108.996 Base-Backbone interact. energy: 0.529 local terms energy: -115.612787 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -560.520131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827025 (E_RNA) where: Base-Base interactions energy: -401.849 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.614 local terms energy: -158.364240 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.981 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -561.917631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346569 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.245 local terms energy: -165.678636 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -541.396199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.396199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.800860 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.660 local terms energy: -157.814529 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -541.607707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686875 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.002 local terms energy: -151.227166 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -546.551070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.551070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.857059 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.290 local terms energy: -155.578230 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -532.405013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.405013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.672057 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.003 local terms energy: -144.539528 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.421 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -472.263134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.263134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.499616 (E_RNA) where: Base-Base interactions energy: -329.479 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.623 local terms energy: -145.779596 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -476.223394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.739937 (E_RNA) where: Base-Base interactions energy: -353.289 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.403 local terms energy: -123.047558 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -39.777 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -431.719936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.719936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.408361 (E_RNA) where: Base-Base interactions energy: -310.006 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.253 local terms energy: -123.149706 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -432.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.639940 (E_RNA) where: Base-Base interactions energy: -325.713 where: short stacking energy: -120.175 Base-Backbone interact. energy: -1.032 local terms energy: -110.894812 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -567.438582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808765 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.011 local terms energy: -164.821807 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -563.481299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.481299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682026 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.075 local terms energy: -156.895613 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -52.207 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -539.075408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.138855 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.025 local terms energy: -145.858116 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -544.692699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019733 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.010 local terms energy: -151.654738 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -46.478 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -521.877574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.877574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.803351 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.295 local terms energy: -146.476529 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -44.424 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -532.808873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.808873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.110852 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.465 local terms energy: -152.227219 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -46.448 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -469.375558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.375558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.051905 (E_RNA) where: Base-Base interactions energy: -350.987 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.829 local terms energy: -119.251926 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -454.667909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.667909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.983436 (E_RNA) where: Base-Base interactions energy: -332.688 where: short stacking energy: -113.692 Base-Backbone interact. energy: -0.088 local terms energy: -123.207691 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -453.695145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.695145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.794277 (E_RNA) where: Base-Base interactions energy: -336.682 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.266 local terms energy: -119.845813 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -35.236 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -446.310742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.310742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.762877 (E_RNA) where: Base-Base interactions energy: -322.113 where: short stacking energy: -122.511 Base-Backbone interact. energy: 1.198 local terms energy: -127.848428 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -585.044144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082545 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.003 local terms energy: -170.046165 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -560.471948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764105 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.003 local terms energy: -155.970672 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -560.167982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.167982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285246 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.131 local terms energy: -158.526172 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -534.837865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.837865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061506 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.291 local terms energy: -148.816771 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -541.971060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320912 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.098849 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -522.194196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371809 (E_RNA) where: Base-Base interactions energy: -388.928 where: short stacking energy: -152.875 Base-Backbone interact. energy: 3.277 local terms energy: -136.720722 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -471.243302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.243302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.089366 (E_RNA) where: Base-Base interactions energy: -343.012 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.001 local terms energy: -129.076122 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -468.093838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.093838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661832 (E_RNA) where: Base-Base interactions energy: -348.664 where: short stacking energy: -129.759 Base-Backbone interact. energy: 1.030 local terms energy: -122.833452 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -443.727613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.345318 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -118.502 Base-Backbone interact. energy: 1.625 local terms energy: -129.295094 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -433.132774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.132774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.856594 (E_RNA) where: Base-Base interactions energy: -315.762 where: short stacking energy: -117.869 Base-Backbone interact. energy: 0.614 local terms energy: -121.709267 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -575.345364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522397 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.734 local terms energy: -166.789262 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -560.644438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825925 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.002 local terms energy: -155.139056 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -543.794555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.876341 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.001 local terms energy: -152.232988 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -546.150176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625558 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.000 local terms energy: -153.281098 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.090 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -549.596202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.891653 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.166 local terms energy: -149.844747 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -46.720 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -539.522897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.737419 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.032 local terms energy: -153.336632 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -499.815279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.815279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.921929 (E_RNA) where: Base-Base interactions energy: -362.755 where: short stacking energy: -136.174 Base-Backbone interact. energy: -0.103 local terms energy: -137.950306 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -444.345146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.345146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.741070 (E_RNA) where: Base-Base interactions energy: -324.305 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.285 local terms energy: -124.150769 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -442.751250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.751250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.745915 (E_RNA) where: Base-Base interactions energy: -320.954 where: short stacking energy: -118.778 Base-Backbone interact. energy: 3.791 local terms energy: -128.917100 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 2.995 (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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -419.084828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.084828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.037334 (E_RNA) where: Base-Base interactions energy: -300.787 where: short stacking energy: -115.229 Base-Backbone interact. energy: 1.412 local terms energy: -124.662179 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -566.861483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.055818 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.027 local terms energy: -168.061816 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -561.582878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032848 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.003 local terms energy: -165.015445 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -550.145155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180523 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.004 local terms energy: -154.593121 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -548.624380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.848647 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.030 local terms energy: -157.953185 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -550.686406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.246420 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.004 local terms energy: -153.770413 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -517.648590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.648590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.900295 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.078 local terms energy: -137.576435 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -43.869 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -499.933401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053697 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -141.783 Base-Backbone interact. energy: 0.773 local terms energy: -129.048127 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -470.807246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.807246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.806624 (E_RNA) where: Base-Base interactions energy: -349.631 where: short stacking energy: -136.633 Base-Backbone interact. energy: 0.143 local terms energy: -126.318745 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -441.753510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.753510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.830214 (E_RNA) where: Base-Base interactions energy: -315.454 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.183 local terms energy: -127.192575 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -425.296580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.296580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.482038 (E_RNA) where: Base-Base interactions energy: -322.010 where: short stacking energy: -110.923 Base-Backbone interact. energy: 0.481 local terms energy: -107.389400 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -573.121786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.257277 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.052 local terms energy: -170.267638 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -549.533739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625803 (E_RNA) where: Base-Base interactions energy: -397.244 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.062 local terms energy: -152.320546 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.353 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: 45 Temperature: 1.000000 Total energy: -549.907176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387977 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.008 local terms energy: -152.889310 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.067 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -546.113957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.113957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452297 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.632 local terms energy: -153.273447 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -533.051783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.051783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.297672 (E_RNA) where: Base-Base interactions energy: -385.411 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.041 local terms energy: -148.012649 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -525.360672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.360672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032121 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.017 local terms energy: -138.909213 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -523.324990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.444857 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.175 local terms energy: -143.313289 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -438.552989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.552989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.637953 (E_RNA) where: Base-Base interactions energy: -326.313 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.586 local terms energy: -112.739542 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -433.517800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.517800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.594877 (E_RNA) where: Base-Base interactions energy: -313.505 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.247 local terms energy: -122.843231 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -438.225957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.225957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.426836 (E_RNA) where: Base-Base interactions energy: -328.638 where: short stacking energy: -116.531 Base-Backbone interact. energy: 0.079 local terms energy: -111.924479 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -573.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484609 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.005 local terms energy: -168.343951 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -560.049409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290978 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.043 local terms energy: -163.934112 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.896 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -561.561917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889699 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.001 local terms energy: -155.407942 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -46.890 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -545.526397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608116 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.001 local terms energy: -148.368692 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -45.124 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -534.443058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.443058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.763782 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.007 local terms energy: -149.146534 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -520.358152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.358152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140613 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.974 local terms energy: -148.595723 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -515.412226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.412226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.381462 (E_RNA) where: Base-Base interactions energy: -372.667 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.093 local terms energy: -144.486534 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -437.464674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.464674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.867674 (E_RNA) where: Base-Base interactions energy: -327.134 where: short stacking energy: -112.991 Base-Backbone interact. energy: 1.179 local terms energy: -112.912043 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -430.291744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.291744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.299381 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -120.773 Base-Backbone interact. energy: 0.147 local terms energy: -106.836233 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -33.176 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -428.389731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.389731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.286803 (E_RNA) where: Base-Base interactions energy: -314.095 where: short stacking energy: -110.308 Base-Backbone interact. energy: -0.819 local terms energy: -116.372805 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -579.995346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999941 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.002 local terms energy: -168.616516 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -562.754401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.754401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980344 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.004 local terms energy: -162.483423 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -49.511 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -563.055425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.055425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.247895 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.163 local terms energy: -167.642977 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -552.304631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.304631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826211 (E_RNA) where: Base-Base interactions energy: -394.364 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.295 local terms energy: -158.450968 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -539.650415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.650415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.798199 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.001 local terms energy: -146.039676 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.671 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -522.317108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.317108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.507877 (E_RNA) where: Base-Base interactions energy: -372.937 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.169 local terms energy: -149.401220 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -45.333 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -516.039697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.039697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.279062 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.003 local terms energy: -139.110687 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -464.601855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.601855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.491382 (E_RNA) where: Base-Base interactions energy: -342.497 where: short stacking energy: -123.493 Base-Backbone interact. energy: 1.770 local terms energy: -126.763951 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -418.108391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.108391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.357527 (E_RNA) where: Base-Base interactions energy: -308.602 where: short stacking energy: -107.870 Base-Backbone interact. energy: -0.120 local terms energy: -114.635835 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 5.249 (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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -437.180959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.180959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.975013 (E_RNA) where: Base-Base interactions energy: -314.265 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.602 local terms energy: -126.108278 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 3.794 (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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -569.997571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052103 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.005 local terms energy: -161.566661 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -569.568692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759079 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.002 local terms energy: -163.214671 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -558.768047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.768047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793702 (E_RNA) where: Base-Base interactions energy: -403.547 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.012 local terms energy: -155.234917 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -548.672823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.672823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088248 (E_RNA) where: Base-Base interactions energy: -388.061 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.002 local terms energy: -161.028961 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -532.750256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.750256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.112422 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.626 local terms energy: -152.940999 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -552.097883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213939 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.015 local terms energy: -156.266657 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -518.920595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262832 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.074 local terms energy: -149.023993 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -463.010292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.010292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.228175 (E_RNA) where: Base-Base interactions energy: -335.818 where: short stacking energy: -128.650 Base-Backbone interact. energy: 0.177 local terms energy: -130.844484 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -435.507758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.507758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.260322 (E_RNA) where: Base-Base interactions energy: -320.686 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.491 local terms energy: -117.083930 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -407.654831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.654831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.102565 (E_RNA) where: Base-Base interactions energy: -307.735 where: short stacking energy: -106.805 Base-Backbone interact. energy: 2.211 local terms energy: -108.579127 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -566.843104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113139 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.001 local terms energy: -166.524330 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -559.643313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.643313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880434 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.297 local terms energy: -163.870809 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.763 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -551.238204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.238204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.567957 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.257 local terms energy: -153.432835 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -51.230 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.466554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.466554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.706094 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.414 local terms energy: -146.655318 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -46.186 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -532.505341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.513660 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.077 local terms energy: -137.474758 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -43.544 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -534.437658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.437658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.607537 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -148.666 Base-Backbone interact. energy: 0.474 local terms energy: -153.289695 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -526.443648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806538 (E_RNA) where: Base-Base interactions energy: -379.657 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.582 local terms energy: -146.567904 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -41.770 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -458.204236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.204236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.836354 (E_RNA) where: Base-Base interactions energy: -343.070 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.307 local terms energy: -115.459901 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -36.186 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -422.425129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.425129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.324002 (E_RNA) where: Base-Base interactions energy: -313.597 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.625 local terms energy: -109.102185 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -31.331 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -414.363025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.363025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.972352 (E_RNA) where: Base-Base interactions energy: -297.575 where: short stacking energy: -107.198 Base-Backbone interact. energy: 1.438 local terms energy: -125.835185 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -572.168018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204530 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.636 local terms energy: -164.537533 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -52.822 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: 50 Temperature: 0.950000 Total energy: -559.450487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776437 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.009 local terms energy: -157.163020 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -45.066 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -561.346075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.346075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562772 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.004 local terms energy: -165.231360 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -550.508259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.899049 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.002 local terms energy: -162.039152 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -529.608501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.608501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.740193 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.122 local terms energy: -138.167071 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -526.082839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.082839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.323542 (E_RNA) where: Base-Base interactions energy: -377.234 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.011 local terms energy: -149.078369 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -45.476 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -533.144364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.649010 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.173 local terms energy: -145.344205 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -443.635600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.635600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.848067 (E_RNA) where: Base-Base interactions energy: -326.987 where: short stacking energy: -119.083 Base-Backbone interact. energy: 0.074 local terms energy: -126.852212 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -429.503044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.503044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.724499 (E_RNA) where: Base-Base interactions energy: -320.803 where: short stacking energy: -119.712 Base-Backbone interact. energy: 3.063 local terms energy: -114.652440 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -387.099584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.099584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.322597 (E_RNA) where: Base-Base interactions energy: -282.803 where: short stacking energy: -104.100 Base-Backbone interact. energy: -1.313 local terms energy: -107.206351 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 4.223 (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: 51 Temperature: 0.900000 Total energy: -562.091782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.091782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457494 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.407 local terms energy: -160.441435 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -560.727385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890648 (E_RNA) where: Base-Base interactions energy: -394.326 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.247 local terms energy: -166.318284 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -545.000974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.199092 (E_RNA) where: Base-Base interactions energy: -393.725 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.011 local terms energy: -151.462391 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -541.487353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660519 (E_RNA) where: Base-Base interactions energy: -387.470 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.164 local terms energy: -154.353958 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -533.809202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.809202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.870807 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.110 local terms energy: -140.907341 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -532.813930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.011115 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.125 local terms energy: -146.866226 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -46.010 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -520.685208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.250354 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.001 local terms energy: -147.467139 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -443.834791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.834791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.022862 (E_RNA) where: Base-Base interactions energy: -323.870 where: short stacking energy: -123.266 Base-Backbone interact. energy: 1.374 local terms energy: -124.526213 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -34.372 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -465.958190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.958190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.708574 (E_RNA) where: Base-Base interactions energy: -341.108 where: short stacking energy: -123.124 Base-Backbone interact. energy: 4.653 local terms energy: -130.268825 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -372.365503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.365503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967664 (E_RNA) where: Base-Base interactions energy: -270.989 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.802 local terms energy: -104.176435 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -578.203511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307689 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.099 local terms energy: -172.539105 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -559.408587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.408587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667104 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.144 local terms energy: -159.919379 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.537 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -550.240923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.240923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696669 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.002 local terms energy: -153.572235 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -545.179514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284144 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.025 local terms energy: -154.360045 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -529.629095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110755 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.008 local terms energy: -152.315747 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -44.539 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -507.389798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.920738 (E_RNA) where: Base-Base interactions energy: -359.774 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.744 local terms energy: -147.900262 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -509.629861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.780991 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.002 local terms energy: -138.335697 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -45.470 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -454.920348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.920348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.256463 (E_RNA) where: Base-Base interactions energy: -334.968 where: short stacking energy: -127.122 Base-Backbone interact. energy: -0.078 local terms energy: -123.211048 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -464.688309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.688309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.547251 (E_RNA) where: Base-Base interactions energy: -328.429 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.169 local terms energy: -136.949276 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -32.205 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: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -351.174298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.174298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.837156 (E_RNA) where: Base-Base interactions energy: -241.857 where: short stacking energy: -89.321 Base-Backbone interact. energy: 3.544 local terms energy: -126.524046 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 13.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -569.286721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531263 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.001 local terms energy: -160.870841 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -549.349619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.535586 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.028 local terms energy: -162.523353 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -539.530293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.715390 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -151.325 Base-Backbone interact. energy: -1.199 local terms energy: -144.384209 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -540.353278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.486616 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.006 local terms energy: -152.512112 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -536.880703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.880703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.989408 (E_RNA) where: Base-Base interactions energy: -385.129 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.010 local terms energy: -151.851021 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -532.733465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.944825 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.002 local terms energy: -141.465142 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -485.073720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.073720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.714103 (E_RNA) where: Base-Base interactions energy: -357.716 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.042 local terms energy: -127.955786 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -37.809 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: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -446.044446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.044446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.083000 (E_RNA) where: Base-Base interactions energy: -333.009 where: short stacking energy: -124.466 Base-Backbone interact. energy: -0.697 local terms energy: -116.543875 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -456.542274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.542274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.428173 (E_RNA) where: Base-Base interactions energy: -332.079 where: short stacking energy: -130.960 Base-Backbone interact. energy: -1.622 local terms energy: -125.727827 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -370.603424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.603424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.397840 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.276 local terms energy: -102.212127 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 4.794 (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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -570.859670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976214 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.004 local terms energy: -165.117370 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.117 (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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -551.026007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.258024 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.214 local terms energy: -157.775642 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -545.172786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.172786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.379911 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.059 local terms energy: -141.791019 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.035 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -536.000902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.000902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.162141 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.726 local terms energy: -157.742445 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -550.752943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.143881 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.009 local terms energy: -152.732113 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.540 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -542.642119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.642119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.136818 (E_RNA) where: Base-Base interactions energy: -382.863 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.007 local terms energy: -160.266766 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -499.380216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.061115 (E_RNA) where: Base-Base interactions energy: -364.869 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.453 local terms energy: -135.738328 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -446.343372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.343372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.176759 (E_RNA) where: Base-Base interactions energy: -330.252 where: short stacking energy: -116.239 Base-Backbone interact. energy: 0.053 local terms energy: -120.475318 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -446.047612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.047612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.903509 (E_RNA) where: Base-Base interactions energy: -323.233 where: short stacking energy: -117.615 Base-Backbone interact. energy: -0.683 local terms energy: -122.987566 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -31.286 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -379.192667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.192667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070314 (E_RNA) where: Base-Base interactions energy: -279.756 where: short stacking energy: -102.005 Base-Backbone interact. energy: -2.145 local terms energy: -114.169439 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 16.878 (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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -571.499957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055183 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.027 local terms energy: -168.589540 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -558.502410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.502410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687936 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.028 local terms energy: -153.719333 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.392 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -547.163349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252760 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.069 local terms energy: -146.742651 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -544.506938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.506938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156652 (E_RNA) where: Base-Base interactions energy: -389.839 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.195 local terms energy: -155.122440 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -529.645356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.645356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539704 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.147 local terms energy: -145.375091 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -530.850608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.850608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.528117 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -150.293 Base-Backbone interact. energy: -0.134 local terms energy: -149.805525 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.928 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -496.361955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.361955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.658679 (E_RNA) where: Base-Base interactions energy: -372.449 where: short stacking energy: -139.973 Base-Backbone interact. energy: -0.281 local terms energy: -124.928473 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -461.952645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.952645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.788640 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.094 local terms energy: -128.554296 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -437.921618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.921618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.025220 (E_RNA) where: Base-Base interactions energy: -310.435 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.533 local terms energy: -132.057928 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -349.157732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.011045 (E_RNA) where: Base-Base interactions energy: -263.832 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.625 local terms energy: -97.553782 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 12.853 (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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -573.172402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.172402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279659 (E_RNA) where: Base-Base interactions energy: -408.897 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.002 local terms energy: -164.580052 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -567.867787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104255 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.074 local terms energy: -172.236589 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -569.450900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536870 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.002 local terms energy: -163.345992 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.510 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -541.609414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.609414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.784277 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.002 local terms energy: -150.768999 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -546.315421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.623910 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.289 local terms energy: -163.045253 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.308 (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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -522.227460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.412648 (E_RNA) where: Base-Base interactions energy: -379.085 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.001 local terms energy: -144.180902 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -488.493468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.493468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.351948 (E_RNA) where: Base-Base interactions energy: -356.319 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.392 local terms energy: -132.640966 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -40.754 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -448.533836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568372 (E_RNA) where: Base-Base interactions energy: -324.456 where: short stacking energy: -126.099 Base-Backbone interact. energy: 1.438 local terms energy: -127.549985 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -451.945936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.945936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.943509 (E_RNA) where: Base-Base interactions energy: -327.742 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.842 local terms energy: -124.360214 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -347.854783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.854783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.131112 (E_RNA) where: Base-Base interactions energy: -255.584 where: short stacking energy: -100.934 Base-Backbone interact. energy: -1.271 local terms energy: -106.375400 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 15.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -580.057268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156495 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.289 local terms energy: -167.404456 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -51.620 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -556.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251664 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.248 local terms energy: -160.424932 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -561.010473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269263 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.207 local terms energy: -165.077849 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.702 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -549.066783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883833 (E_RNA) where: Base-Base interactions energy: -392.413 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.034 local terms energy: -157.436304 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.860 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -548.833266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301033 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.026 local terms energy: -162.790004 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -516.757379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.757379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.080992 (E_RNA) where: Base-Base interactions energy: -375.558 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.245 local terms energy: -142.451135 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -506.037573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.037573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465359 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.678 local terms energy: -135.301791 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -464.514348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.514348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.513054 (E_RNA) where: Base-Base interactions energy: -351.961 where: short stacking energy: -132.845 Base-Backbone interact. energy: 7.051 local terms energy: -120.602660 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -36.474 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -444.414509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.014159 (E_RNA) where: Base-Base interactions energy: -324.043 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.051 local terms energy: -128.531003 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -343.869392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.869392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.274515 (E_RNA) where: Base-Base interactions energy: -261.124 where: short stacking energy: -99.908 Base-Backbone interact. energy: 0.196 local terms energy: -97.346508 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 14.405 (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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -564.449049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.770129 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.003 local terms energy: -161.884198 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -566.861379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172596 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.018 local terms energy: -162.239969 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -549.357443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.357443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514295 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.049 local terms energy: -151.804281 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -539.429800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.429800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497864 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.113 local terms energy: -151.499313 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -537.981516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.981516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.204948 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.003 local terms energy: -150.318784 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -519.165010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.165010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.114096 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.216 local terms energy: -150.177889 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -493.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.234691 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.192 local terms energy: -132.047912 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -463.185880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.185880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.140258 (E_RNA) where: Base-Base interactions energy: -349.979 where: short stacking energy: -136.517 Base-Backbone interact. energy: -1.266 local terms energy: -113.895257 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -34.171 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -435.019554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.019554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.725560 (E_RNA) where: Base-Base interactions energy: -330.373 where: short stacking energy: -123.322 Base-Backbone interact. energy: 4.542 local terms energy: -114.739105 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -357.481802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.481802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.961609 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.217 local terms energy: -109.176030 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -560.456296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.197181 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.715 local terms energy: -158.199161 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -559.681591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797315 (E_RNA) where: Base-Base interactions energy: -396.963 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.038 local terms energy: -162.796090 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -558.441444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.441444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619613 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.123 local terms energy: -157.435425 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -543.781039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.781039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.046835 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.047 local terms energy: -150.115256 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -49.891 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: 59 Temperature: 1.100000 Total energy: -535.424037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.424037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.679046 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.056 local terms energy: -144.953172 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -46.256 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: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -529.413059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.413059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618774 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.189 local terms energy: -154.333229 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -524.690884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.690884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047118 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.017 local terms energy: -135.812305 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -46.492 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: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -473.439001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.439001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.421304 (E_RNA) where: Base-Base interactions energy: -344.727 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.283 local terms energy: -131.472495 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -421.243712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.243712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.841288 (E_RNA) where: Base-Base interactions energy: -309.458 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.094 local terms energy: -113.289688 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -304.171711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.171711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.932957 (E_RNA) where: Base-Base interactions energy: -215.075 where: short stacking energy: -77.843 Base-Backbone interact. energy: 0.147 local terms energy: -101.004929 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 11.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -567.213398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.213398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338506 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.150 local terms energy: -161.368437 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -553.187575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.709683 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.002 local terms energy: -157.515884 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -560.447946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.447946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654794 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.004 local terms energy: -157.999249 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -47.506 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -558.719577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.719577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853627 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.486 local terms energy: -156.197586 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -540.283179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.283179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438483 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -154.326 Base-Backbone interact. energy: 1.035 local terms energy: -147.960359 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.738 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -530.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.722595 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.073 local terms energy: -142.580412 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -480.010317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.010317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614837 (E_RNA) where: Base-Base interactions energy: -351.332 where: short stacking energy: -132.602 Base-Backbone interact. energy: 0.253 local terms energy: -129.535923 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -37.301 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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -503.444116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.444116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918340 (E_RNA) where: Base-Base interactions energy: -369.028 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.593 local terms energy: -134.812665 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -428.545193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.545193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.834393 (E_RNA) where: Base-Base interactions energy: -306.490 where: short stacking energy: -114.883 Base-Backbone interact. energy: 0.093 local terms energy: -126.437679 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -324.595051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.595051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.235810 (E_RNA) where: Base-Base interactions energy: -227.466 where: short stacking energy: -77.813 Base-Backbone interact. energy: 1.044 local terms energy: -109.813879 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 11.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -558.888411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.888411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276879 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.008 local terms energy: -155.513162 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.493 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: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -554.160737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.576647 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.076 local terms energy: -152.718152 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -48.778 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -554.945589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.945589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287864 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.018 local terms energy: -150.962609 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -49.459 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -551.578318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106714 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.003 local terms energy: -161.106732 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -541.164633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.577835 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.007 local terms energy: -147.817604 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -515.990213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.990213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493169 (E_RNA) where: Base-Base interactions energy: -387.122 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.053 local terms energy: -129.318223 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -43.351 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -485.111112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.111112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.698242 (E_RNA) where: Base-Base interactions energy: -350.213 where: short stacking energy: -126.625 Base-Backbone interact. energy: 2.943 local terms energy: -138.428895 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -38.198 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: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -506.376144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.376144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.885868 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -146.481 Base-Backbone interact. energy: 1.174 local terms energy: -139.215860 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -44.732 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: 61 Temperature: 1.300000 Total energy: -436.448809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.448809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.840048 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -113.177 Base-Backbone interact. energy: 0.470 local terms energy: -116.030111 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -308.877355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.045143 (E_RNA) where: Base-Base interactions energy: -221.127 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.092 local terms energy: -96.825505 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -564.286929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433457 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.017 local terms energy: -160.992280 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -47.371 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -558.069040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820229 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.007 local terms energy: -158.674686 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.536 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -555.337781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.337781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713582 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.008 local terms energy: -158.124778 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -535.029221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.029221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.444832 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.016 local terms energy: -148.805095 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -45.191 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -537.953378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.953378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.176350 (E_RNA) where: Base-Base interactions energy: -396.636 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.002 local terms energy: -141.538717 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -521.841632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.841632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.897059 (E_RNA) where: Base-Base interactions energy: -375.129 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.058 local terms energy: -146.710835 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -535.794586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.794586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.891723 (E_RNA) where: Base-Base interactions energy: -390.907 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.042 local terms energy: -145.087007 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -457.548195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.548195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.059390 (E_RNA) where: Base-Base interactions energy: -329.732 where: short stacking energy: -128.779 Base-Backbone interact. energy: 0.296 local terms energy: -129.623350 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -33.454 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -415.127950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.127950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.476338 (E_RNA) where: Base-Base interactions energy: -296.502 where: short stacking energy: -107.642 Base-Backbone interact. energy: 1.760 local terms energy: -123.923353 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -291.569031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.569031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.433783 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -65.177 Base-Backbone interact. energy: 0.161 local terms energy: -105.050758 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 12.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -572.898223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982260 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.089 local terms energy: -159.023056 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.226 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -568.417504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.829703 (E_RNA) where: Base-Base interactions energy: -394.678 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.169 local terms energy: -173.983149 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -50.941 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -552.789052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.789052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.033669 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.001 local terms energy: -156.034602 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -46.106 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: 63 Temperature: 1.050000 Total energy: -547.529359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.529359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.673545 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.002 local terms energy: -152.666039 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -540.834812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270427 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.002 local terms energy: -146.735958 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -522.464922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741344 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.004 local terms energy: -145.433294 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -520.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.312143 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.055 local terms energy: -143.190091 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -44.270 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -439.312903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.312903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.808677 (E_RNA) where: Base-Base interactions energy: -316.340 where: short stacking energy: -112.916 Base-Backbone interact. energy: 1.012 local terms energy: -126.480172 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -429.169721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.169721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.526724 (E_RNA) where: Base-Base interactions energy: -303.665 where: short stacking energy: -106.882 Base-Backbone interact. energy: -1.016 local terms energy: -126.845489 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -36.905 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -299.468232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.468232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.969656 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -73.411 Base-Backbone interact. energy: -0.339 local terms energy: -105.193742 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 12.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -561.032934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.032934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125317 (E_RNA) where: Base-Base interactions energy: -398.159 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.011 local terms energy: -162.955155 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -558.611125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856612 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.283 local terms energy: -163.836679 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -567.262215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459294 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.008 local terms energy: -163.201822 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.134 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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -527.770880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.770880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.262419 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.060 local terms energy: -149.503538 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -42.486 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -541.785453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.785453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134346 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.090 local terms energy: -154.460891 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -522.942026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.942026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.250094 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.007 local terms energy: -141.711293 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -529.363922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.363922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.418377 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.006 local terms energy: -147.200982 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -46.720 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -448.517040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.517040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.344976 (E_RNA) where: Base-Base interactions energy: -340.602 where: short stacking energy: -130.258 Base-Backbone interact. energy: 0.078 local terms energy: -111.586147 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -451.232900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.232900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.939305 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.107 local terms energy: -127.004199 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -310.072226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.072226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.069635 (E_RNA) where: Base-Base interactions energy: -215.924 where: short stacking energy: -99.292 Base-Backbone interact. energy: 0.713 local terms energy: -113.858481 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 18.997 (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: 65 Temperature: 0.900000 Total energy: -560.163502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.240653 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.083 local terms energy: -158.361236 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -569.378594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693115 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.007 local terms energy: -172.144034 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.601 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -554.330966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.330966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593634 (E_RNA) where: Base-Base interactions energy: -391.520 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.473 local terms energy: -162.600818 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.672 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -540.225396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.669984 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.235 local terms energy: -142.904916 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -551.076689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.439229 (E_RNA) where: Base-Base interactions energy: -388.030 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.003 local terms energy: -163.406543 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -47.762 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -532.052902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.052902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515763 (E_RNA) where: Base-Base interactions energy: -388.425 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.091 local terms energy: -143.999503 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -43.225 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -523.422746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.422746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.172692 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.287 local terms energy: -149.720064 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -448.859708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.859708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.304509 (E_RNA) where: Base-Base interactions energy: -328.821 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.258 local terms energy: -122.225498 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -31.746 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -418.542962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.542962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.286968 (E_RNA) where: Base-Base interactions energy: -313.904 where: short stacking energy: -119.608 Base-Backbone interact. energy: 1.102 local terms energy: -114.621990 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -345.188892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.188892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.530672 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -86.932 Base-Backbone interact. energy: -0.392 local terms energy: -107.162089 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -570.030174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187769 (E_RNA) where: Base-Base interactions energy: -406.906 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.005 local terms energy: -163.276547 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -558.257435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617349 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.242 local terms energy: -161.921338 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.702 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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -564.323465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550352 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.242 local terms energy: -170.011638 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -544.923087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483863 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.002 local terms energy: -159.570145 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.880558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.880558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530178 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.217 local terms energy: -153.801036 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.360 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: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -537.195859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.195859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.401960 (E_RNA) where: Base-Base interactions energy: -385.127 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.047 local terms energy: -152.228615 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -518.535707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.535707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.938971 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.296 local terms energy: -148.717937 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -431.023541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.251373 (E_RNA) where: Base-Base interactions energy: -321.487 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.111 local terms energy: -111.653030 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -426.740646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.740646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085968 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -108.455 Base-Backbone interact. energy: 1.033 local terms energy: -120.489789 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -335.436601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.436601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853249 (E_RNA) where: Base-Base interactions energy: -248.989 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.347 local terms energy: -101.518153 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 15.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -566.709064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792527 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.280 local terms energy: -162.225377 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -566.219595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493086 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.151 local terms energy: -163.737920 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -557.126458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.126458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606377 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.001 local terms energy: -164.010779 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -542.311845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.311845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693172 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.469 local terms energy: -149.176919 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -532.252383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344292 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.095 local terms energy: -150.055900 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -522.060819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.060819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598137 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -144.339 Base-Backbone interact. energy: -0.014 local terms energy: -147.733624 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -511.043879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.582749 (E_RNA) where: Base-Base interactions energy: -379.549 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.061 local terms energy: -131.972502 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -42.088 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: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -439.902353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.902353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.290774 (E_RNA) where: Base-Base interactions energy: -320.298 where: short stacking energy: -116.361 Base-Backbone interact. energy: -1.021 local terms energy: -122.503818 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -416.273175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.273175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.737886 (E_RNA) where: Base-Base interactions energy: -306.201 where: short stacking energy: -116.497 Base-Backbone interact. energy: 1.263 local terms energy: -113.800164 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -367.264795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.529639 (E_RNA) where: Base-Base interactions energy: -273.933 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.614 local terms energy: -107.077043 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -564.514510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689860 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.002 local terms energy: -159.856249 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.135 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -561.611417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790103 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.206 local terms energy: -158.458733 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -548.261532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451065 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.003 local terms energy: -145.935957 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -46.906 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -540.626379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.626379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.382656 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.356 local terms energy: -155.061090 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -47.464 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -533.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.880999 (E_RNA) where: Base-Base interactions energy: -380.195 where: short stacking energy: -147.333 Base-Backbone interact. energy: 0.260 local terms energy: -153.946594 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -531.482371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.570179 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.494 local terms energy: -147.521649 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -46.983 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: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -514.230666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.230666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.634355 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.001 local terms energy: -137.150444 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -42.914 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -450.575725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.575725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.511723 (E_RNA) where: Base-Base interactions energy: -331.410 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.385 local terms energy: -124.497444 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -453.062218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.062218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.029617 (E_RNA) where: Base-Base interactions energy: -316.505 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.274 local terms energy: -139.250582 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -348.360469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.360469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.727012 (E_RNA) where: Base-Base interactions energy: -252.034 where: short stacking energy: -80.409 Base-Backbone interact. energy: 0.389 local terms energy: -104.404260 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -560.188803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.281634 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.139 local terms energy: -155.885089 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -49.365 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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -554.599337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.599337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731599 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.282 local terms energy: -159.728950 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -554.411906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.411906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695515 (E_RNA) where: Base-Base interactions energy: -397.541 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.015 local terms energy: -157.139324 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -541.480303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.480303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.553089 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.232 local terms energy: -148.198942 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.743 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -531.248801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.248801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992404 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.305 local terms energy: -152.728425 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -530.037673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.037673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.238344 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.156 local terms energy: -151.383410 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -517.705337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169988 (E_RNA) where: Base-Base interactions energy: -370.592 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.022 local terms energy: -147.555129 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -463.685375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.685375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.167206 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -116.734 Base-Backbone interact. energy: 3.186 local terms energy: -129.076454 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -32.681 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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -441.296299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.296299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.377526 (E_RNA) where: Base-Base interactions energy: -310.060 where: short stacking energy: -110.027 Base-Backbone interact. energy: 2.700 local terms energy: -137.542003 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -347.685420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.685420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.192489 (E_RNA) where: Base-Base interactions energy: -239.268 where: short stacking energy: -86.017 Base-Backbone interact. energy: -2.177 local terms energy: -116.747878 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 10.507 (S_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: 70 Temperature: 0.900000 Total energy: -571.703247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355130 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.006 local terms energy: -161.715370 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.672 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -557.312436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530361 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.194 local terms energy: -162.740025 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -43.427 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: 70 Temperature: 1.000000 Total energy: -538.087474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.087474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.647401 (E_RNA) where: Base-Base interactions energy: -384.866 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.173 local terms energy: -153.609082 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -540.247162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.247162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.332882 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.025 local terms energy: -154.894365 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.931 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -537.725079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.725079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.193451 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.002 local terms energy: -140.988358 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -532.801498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.801498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.428275 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.167 local terms energy: -146.393985 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.611 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -469.033763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.033763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.309603 (E_RNA) where: Base-Base interactions energy: -335.052 where: short stacking energy: -125.974 Base-Backbone interact. energy: 0.685 local terms energy: -136.942484 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 2.276 (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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -504.831956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.831956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.978838 (E_RNA) where: Base-Base interactions energy: -363.742 where: short stacking energy: -140.203 Base-Backbone interact. energy: -0.047 local terms energy: -141.189229 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -46.085 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -448.465151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.465151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.866292 (E_RNA) where: Base-Base interactions energy: -333.163 where: short stacking energy: -121.895 Base-Backbone interact. energy: 0.563 local terms energy: -116.266478 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -30.807 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -349.118825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.118825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.931920 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -103.657 Base-Backbone interact. energy: 0.935 local terms energy: -105.473998 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -577.681276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.931244 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.001 local terms energy: -164.345595 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -563.574521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.574521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.368275 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.001 local terms energy: -152.626051 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.770 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -546.134626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.288378 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.001 local terms energy: -145.623912 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -540.320941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.519396 (E_RNA) where: Base-Base interactions energy: -391.017 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.000 local terms energy: -150.070161 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.384799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.384799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.503015 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.001 local terms energy: -141.388010 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -46.078 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -477.294999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.294999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.967897 (E_RNA) where: Base-Base interactions energy: -341.654 where: short stacking energy: -125.779 Base-Backbone interact. energy: -0.727 local terms energy: -138.586942 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -35.051 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -509.422471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.422471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.023877 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.009 local terms energy: -138.909828 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -502.157107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.157107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.578406 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.259 local terms energy: -133.089736 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.149 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -440.680244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.680244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.284984 (E_RNA) where: Base-Base interactions energy: -323.144 where: short stacking energy: -119.678 Base-Backbone interact. energy: 1.292 local terms energy: -120.433302 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -337.321985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.321985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.869960 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -82.776 Base-Backbone interact. energy: 1.209 local terms energy: -106.135171 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 15.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -567.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.931207 (E_RNA) where: Base-Base interactions energy: -408.165 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.001 local terms energy: -160.557811 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -577.657324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073647 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.001 local terms energy: -174.282837 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -48.952 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -543.419779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.419779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828442 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.001 local terms energy: -151.447987 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -544.720468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849648 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.001 local terms energy: -156.484901 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -43.761 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -540.719582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.203422 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.018 local terms energy: -161.722468 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -497.975260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.975260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.524113 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -132.865 Base-Backbone interact. energy: -1.376 local terms energy: -137.208592 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -516.322797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.909354 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.097 local terms energy: -137.054341 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -42.655 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -519.691219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.691219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.183909 (E_RNA) where: Base-Base interactions energy: -379.845 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.010 local terms energy: -140.329132 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -456.746023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.746023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.117080 (E_RNA) where: Base-Base interactions energy: -341.993 where: short stacking energy: -122.469 Base-Backbone interact. energy: 0.916 local terms energy: -117.039645 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -349.464420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.464420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.206237 (E_RNA) where: Base-Base interactions energy: -252.151 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.168 local terms energy: -106.887566 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -576.719203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973513 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.024 local terms energy: -170.034106 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -556.358224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467540 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.026 local terms energy: -161.005801 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -551.907044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.907044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.171849 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -153.639 Base-Backbone interact. energy: 0.111 local terms energy: -156.457949 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -534.490327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.188955 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.022 local terms energy: -145.646769 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -544.787117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.787117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155596 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.295 local terms energy: -149.162409 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -533.380761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.693428 (E_RNA) where: Base-Base interactions energy: -377.803 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.114 local terms energy: -155.776565 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -47.144 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -476.139474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.139474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.519925 (E_RNA) where: Base-Base interactions energy: -331.795 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.474 local terms energy: -145.251508 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -37.063 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -516.246041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.246041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.638259 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.163 local terms energy: -134.916612 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -47.324 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -465.345063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.345063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.430217 (E_RNA) where: Base-Base interactions energy: -347.298 where: short stacking energy: -126.781 Base-Backbone interact. energy: 1.783 local terms energy: -120.915306 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -348.153088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.790323 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -85.090 Base-Backbone interact. energy: -0.358 local terms energy: -112.306231 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -564.574727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744904 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -160.301 Base-Backbone interact. energy: 1.033 local terms energy: -157.024273 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.905 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: 74 Temperature: 0.950000 Total energy: -578.079768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.217672 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.105 local terms energy: -168.094766 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -558.780212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.780212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013646 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.240 local terms energy: -159.568338 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -535.013984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.013984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.203425 (E_RNA) where: Base-Base interactions energy: -386.550 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.000 local terms energy: -150.327848 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -541.762055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.762055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.013692 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.002 local terms energy: -148.248369 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.380 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -522.803251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.803251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.154856 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.514 local terms energy: -150.425208 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -521.062444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.062444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194264 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.351 local terms energy: -147.240286 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.568 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -467.604722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.604722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.417952 (E_RNA) where: Base-Base interactions energy: -336.288 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.115 local terms energy: -132.015270 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -34.225 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -438.393884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.393884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.315761 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.427 local terms energy: -130.061561 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -432.413292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.413292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.540477 (E_RNA) where: Base-Base interactions energy: -324.777 where: short stacking energy: -129.276 Base-Backbone interact. energy: 0.547 local terms energy: -109.310575 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -31.971 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -556.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.731515 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.074 local terms energy: -157.293388 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.534 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -559.310440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.310440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404328 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.043 local terms energy: -155.321195 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -560.696589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910736 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.240 local terms energy: -160.195896 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.995 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: 75 Temperature: 1.050000 Total energy: -545.741771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.741771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841601 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.000 local terms energy: -154.787788 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -539.221695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.439968 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.000 local terms energy: -155.951953 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -532.685695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777654 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.454 local terms energy: -133.048052 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -526.855150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989841 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.014 local terms energy: -139.440475 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -45.877 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -471.229349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.229349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.341943 (E_RNA) where: Base-Base interactions energy: -352.585 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.920 local terms energy: -118.837729 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -33.888 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -450.608315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.608315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.889726 (E_RNA) where: Base-Base interactions energy: -331.935 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.867 local terms energy: -119.088203 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -36.651 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -421.547290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.547290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.211804 (E_RNA) where: Base-Base interactions energy: -313.369 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.121 local terms energy: -109.721188 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -30.181 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: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -576.145663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552512 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.002 local terms energy: -170.611416 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -572.761022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.761022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792784 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.002 local terms energy: -157.287099 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -549.328504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.533690 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.125 local terms energy: -151.580849 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -44.877 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: 76 Temperature: 1.050000 Total energy: -538.204183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.204183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490558 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.283 local terms energy: -145.366060 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -42.566 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -523.153767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.455795 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.001 local terms energy: -141.962395 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -533.403874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.403874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.700360 (E_RNA) where: Base-Base interactions energy: -383.556 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.001 local terms energy: -150.143177 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -46.091 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -522.881578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.881578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.018448 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -141.087 Base-Backbone interact. energy: 0.263 local terms energy: -147.186463 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -46.877 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -456.266494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.266494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.073834 (E_RNA) where: Base-Base interactions energy: -336.150 where: short stacking energy: -123.030 Base-Backbone interact. energy: 2.844 local terms energy: -123.767678 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -449.264433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.264433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.287067 (E_RNA) where: Base-Base interactions energy: -330.033 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.608 local terms energy: -120.646234 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -432.895152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.895152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.609896 (E_RNA) where: Base-Base interactions energy: -304.309 where: short stacking energy: -111.488 Base-Backbone interact. energy: 0.814 local terms energy: -133.114447 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 3.715 (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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -569.466769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364913 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.016 local terms energy: -167.416516 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -556.985723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.957190 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.260 local terms energy: -161.556020 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -542.413021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.413021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794344 (E_RNA) where: Base-Base interactions energy: -388.208 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.002 local terms energy: -156.349550 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -542.883437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.883437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028165 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.001 local terms energy: -146.546968 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -540.722340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.722340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.407115 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.002 local terms energy: -149.446569 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -531.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.290093 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.174 local terms energy: -138.543149 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -529.539531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.539531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.890960 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.004 local terms energy: -144.740797 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -47.115 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -476.885191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.885191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.448183 (E_RNA) where: Base-Base interactions energy: -348.603 where: short stacking energy: -131.274 Base-Backbone interact. energy: 0.330 local terms energy: -131.174421 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -467.638012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.638012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.367026 (E_RNA) where: Base-Base interactions energy: -338.901 where: short stacking energy: -128.238 Base-Backbone interact. energy: 2.924 local terms energy: -134.459497 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -437.397142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.397142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.103591 (E_RNA) where: Base-Base interactions energy: -318.557 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.198 local terms energy: -120.348699 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -32.492 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: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -574.754438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.972685 (E_RNA) where: Base-Base interactions energy: -403.370 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.002 local terms energy: -171.600374 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -53.035 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -556.036143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342105 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.231 local terms energy: -165.142085 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -45.420 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -549.335346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.387212 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.597 local terms energy: -150.496059 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -45.030 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: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -536.897581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.897581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.188915 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -148.994 Base-Backbone interact. energy: 0.170 local terms energy: -151.585120 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -530.883295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.883295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.970373 (E_RNA) where: Base-Base interactions energy: -382.073 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.004 local terms energy: -149.323551 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -516.718310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.718310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.012563 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -139.350 Base-Backbone interact. energy: -0.285 local terms energy: -139.206404 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -532.576722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.576722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.676190 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.002 local terms energy: -145.269265 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -44.178 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -447.960072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.960072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.564814 (E_RNA) where: Base-Base interactions energy: -334.801 where: short stacking energy: -123.036 Base-Backbone interact. energy: 4.572 local terms energy: -118.335674 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -456.447504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.447504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.194966 (E_RNA) where: Base-Base interactions energy: -332.261 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.807 local terms energy: -125.127064 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -453.096143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.096143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.388551 (E_RNA) where: Base-Base interactions energy: -356.569 where: short stacking energy: -135.117 Base-Backbone interact. energy: 2.537 local terms energy: -100.357361 where: bonds (distance) C4'-P energy: -6.724 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -568.096813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186385 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.008 local terms energy: -166.507547 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.850 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: 79 Temperature: 0.950000 Total energy: -558.591126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.591126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742657 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.003 local terms energy: -159.978284 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -549.727853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.143798 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.001 local terms energy: -154.392139 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.416 (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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -546.487365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.487365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117213 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -156.681 Base-Backbone interact. energy: 0.027 local terms energy: -151.962177 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -531.223452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727943 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.048 local terms energy: -153.945679 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -530.628658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.628658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.925167 (E_RNA) where: Base-Base interactions energy: -381.061 where: short stacking energy: -146.307 Base-Backbone interact. energy: -0.003 local terms energy: -150.042472 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -518.288842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.288842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082188 (E_RNA) where: Base-Base interactions energy: -377.903 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.096 local terms energy: -141.082665 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -488.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.589939 (E_RNA) where: Base-Base interactions energy: -358.438 where: short stacking energy: -133.085 Base-Backbone interact. energy: 5.042 local terms energy: -135.194155 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -37.907 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -448.740944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.740944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.059331 (E_RNA) where: Base-Base interactions energy: -332.868 where: short stacking energy: -127.875 Base-Backbone interact. energy: 3.076 local terms energy: -121.267426 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -448.341841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.341841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.989304 (E_RNA) where: Base-Base interactions energy: -335.931 where: short stacking energy: -133.002 Base-Backbone interact. energy: 2.284 local terms energy: -117.342574 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -37.715 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -567.651225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034069 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.003 local terms energy: -166.567429 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -558.558272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.558272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.910032 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.157 local terms energy: -154.000028 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -546.689163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.089426 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -147.403 Base-Backbone interact. energy: 1.933 local terms energy: -148.356452 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -547.495423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591374 (E_RNA) where: Base-Base interactions energy: -393.068 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.001 local terms energy: -154.522215 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -531.927316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896924 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.008 local terms energy: -162.354793 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.970 (S_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: 80 Temperature: 1.150000 Total energy: -540.572664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.956133 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.050 local terms energy: -149.908336 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.083 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -515.685111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.685111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.864471 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.135 local terms energy: -138.746463 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -486.435525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.435525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009071 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -125.066 Base-Backbone interact. energy: -0.279 local terms energy: -130.208916 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -37.996 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: 80 Temperature: 1.300000 Total energy: -452.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.420747 (E_RNA) where: Base-Base interactions energy: -338.510 where: short stacking energy: -135.170 Base-Backbone interact. energy: -2.359 local terms energy: -113.492509 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -5.578 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -423.703377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.703377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.537279 (E_RNA) where: Base-Base interactions energy: -307.059 where: short stacking energy: -105.709 Base-Backbone interact. energy: -1.597 local terms energy: -117.880969 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -572.942306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343667 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.002 local terms energy: -170.638662 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -561.289002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398031 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.309 local terms energy: -159.395493 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -559.528943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.611232 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.008 local terms energy: -153.613944 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -539.197120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.551540 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -149.249 Base-Backbone interact. energy: 1.153 local terms energy: -159.950886 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -543.723773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.847543 (E_RNA) where: Base-Base interactions energy: -394.692 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.002 local terms energy: -149.153822 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.816 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -522.408255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.408255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527100 (E_RNA) where: Base-Base interactions energy: -378.653 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.142 local terms energy: -143.732285 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -46.935 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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -524.195981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.195981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327846 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.063 local terms energy: -146.198563 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -463.878532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.716772 (E_RNA) where: Base-Base interactions energy: -350.343 where: short stacking energy: -141.165 Base-Backbone interact. energy: 1.321 local terms energy: -118.695278 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -458.409173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.409173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.238957 (E_RNA) where: Base-Base interactions energy: -324.539 where: short stacking energy: -121.832 Base-Backbone interact. energy: -0.934 local terms energy: -136.766091 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -446.790162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.790162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.333527 (E_RNA) where: Base-Base interactions energy: -324.686 where: short stacking energy: -119.713 Base-Backbone interact. energy: 1.748 local terms energy: -126.395318 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -575.517114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655009 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.246 local terms energy: -167.038284 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.928 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: 82 Temperature: 0.950000 Total energy: -566.360430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470752 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.240 local terms energy: -157.402216 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -555.465676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.938435 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.095 local terms energy: -149.728137 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -46.268 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -540.133632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.133632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.297801 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.004 local terms energy: -146.796097 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.924 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -539.990124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.990124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.123586 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.254 local terms energy: -148.201262 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.137 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: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -527.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.335028 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.010 local terms energy: -141.766694 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.044 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -533.952084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.952084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.392112 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.619 local terms energy: -147.378173 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -463.033124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.033124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.135314 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -129.800 Base-Backbone interact. energy: 0.385 local terms energy: -127.400782 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 4.102 (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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -472.599152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.599152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.910272 (E_RNA) where: Base-Base interactions energy: -355.366 where: short stacking energy: -131.112 Base-Backbone interact. energy: 0.314 local terms energy: -118.857909 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -35.916 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: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -440.448739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.448739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.828594 (E_RNA) where: Base-Base interactions energy: -322.181 where: short stacking energy: -123.256 Base-Backbone interact. energy: 0.301 local terms energy: -121.488684 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -570.447215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877985 (E_RNA) where: Base-Base interactions energy: -412.082 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.000 local terms energy: -158.795121 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -554.000153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183144 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.008 local terms energy: -154.289578 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -550.464068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.464068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863053 (E_RNA) where: Base-Base interactions energy: -390.662 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.004 local terms energy: -160.849897 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -539.226926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.226926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.368622 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.202 local terms energy: -148.442168 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -45.871 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -528.372032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799636 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.006 local terms energy: -145.585864 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -42.803 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -530.949943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.949943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.058782 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.000 local terms energy: -143.407053 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -47.751 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -529.791926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915442 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.001 local terms energy: -140.557796 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -45.525 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -487.768843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.045057 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.305 local terms energy: -136.017043 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -38.259 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: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -452.967614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.967614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.819830 (E_RNA) where: Base-Base interactions energy: -327.442 where: short stacking energy: -116.677 Base-Backbone interact. energy: -2.216 local terms energy: -126.161625 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -432.110255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.110255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.556778 (E_RNA) where: Base-Base interactions energy: -306.395 where: short stacking energy: -109.667 Base-Backbone interact. energy: 2.581 local terms energy: -129.743421 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -578.911559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086901 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.158 local terms energy: -167.381562 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.401 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: 84 Temperature: 0.950000 Total energy: -555.237235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.237235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.702675 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.094 local terms energy: -154.627594 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -556.100104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280056 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.434 local terms energy: -164.516017 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -546.153057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.153057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488229 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.278 local terms energy: -143.334914 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -549.891747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.322458 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.161 local terms energy: -155.317679 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -532.799283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.799283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378867 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.001 local terms energy: -149.252424 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -531.873857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.089426 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.009 local terms energy: -140.458183 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -469.255405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.255405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.903186 (E_RNA) where: Base-Base interactions energy: -344.236 where: short stacking energy: -125.310 Base-Backbone interact. energy: -1.342 local terms energy: -124.325628 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -439.172735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.172735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.579603 (E_RNA) where: Base-Base interactions energy: -330.906 where: short stacking energy: -119.430 Base-Backbone interact. energy: 1.351 local terms energy: -112.824997 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -438.254247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.254247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.853126 (E_RNA) where: Base-Base interactions energy: -317.048 where: short stacking energy: -106.330 Base-Backbone interact. energy: 0.878 local terms energy: -123.683031 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -574.494778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685178 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.005 local terms energy: -164.342520 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -562.808303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.943482 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.123 local terms energy: -164.316372 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.362 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -543.899777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.939912 (E_RNA) where: Base-Base interactions energy: -393.066 where: short stacking energy: -154.149 Base-Backbone interact. energy: 2.283 local terms energy: -153.156922 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -50.719 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -535.039759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.039759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.924926 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.263 local terms energy: -148.761705 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -544.781323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.781323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039212 (E_RNA) where: Base-Base interactions energy: -392.871 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.003 local terms energy: -152.165244 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -526.726156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.726156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.167949 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.079 local terms energy: -131.917916 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -522.065695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.065695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.261998 (E_RNA) where: Base-Base interactions energy: -374.718 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.239 local terms energy: -147.305005 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -44.707 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: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -434.186071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.186071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.619036 (E_RNA) where: Base-Base interactions energy: -311.523 where: short stacking energy: -112.992 Base-Backbone interact. energy: -1.125 local terms energy: -124.062738 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -452.002673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.002673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.569623 (E_RNA) where: Base-Base interactions energy: -343.546 where: short stacking energy: -128.633 Base-Backbone interact. energy: 0.278 local terms energy: -109.301397 where: bonds (distance) C4'-P energy: -7.807 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -27.997 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: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -450.617557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.617557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.079957 (E_RNA) where: Base-Base interactions energy: -330.967 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.735 local terms energy: -120.378249 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -32.842 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: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -571.693931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811371 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -163.169 Base-Backbone interact. energy: 1.115 local terms energy: -160.718567 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -570.327983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471316 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.001 local terms energy: -158.276708 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.279 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -535.644771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.644771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.728561 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.132 local terms energy: -148.354270 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -44.894 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -547.601590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.601590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851419 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.219 local terms energy: -152.035206 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -541.712373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.113187 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.003 local terms energy: -146.638606 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -524.821882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197054 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.024 local terms energy: -144.003105 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -42.935 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: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -499.906169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.906169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.444639 (E_RNA) where: Base-Base interactions energy: -360.439 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.071 local terms energy: -139.934082 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -440.635050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.635050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.341169 (E_RNA) where: Base-Base interactions energy: -325.538 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.145 local terms energy: -117.658304 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -457.201874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.201874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.525460 (E_RNA) where: Base-Base interactions energy: -328.815 where: short stacking energy: -124.949 Base-Backbone interact. energy: -1.039 local terms energy: -129.671576 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -453.620759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.620759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.140997 (E_RNA) where: Base-Base interactions energy: -336.220 where: short stacking energy: -121.902 Base-Backbone interact. energy: 1.025 local terms energy: -118.946243 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -35.915 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -564.689743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174876 (E_RNA) where: Base-Base interactions energy: -401.837 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.355 local terms energy: -162.983235 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -46.235 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -555.338365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.338365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.632377 (E_RNA) where: Base-Base interactions energy: -406.237 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.001 local terms energy: -149.393829 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.925 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: 87 Temperature: 1.000000 Total energy: -557.639138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.639138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.379949 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -152.806 Base-Backbone interact. energy: -0.012 local terms energy: -166.879003 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.746 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: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -558.518995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.518995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529955 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.141 local terms energy: -154.909359 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -523.868922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.526291 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -145.552 Base-Backbone interact. energy: -0.140 local terms energy: -143.156656 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -45.805 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -523.133653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.133653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.671481 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.218 local terms energy: -142.591343 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -531.456366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.456366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731359 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.004 local terms energy: -144.960596 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -44.662 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -455.044373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.044373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.833276 (E_RNA) where: Base-Base interactions energy: -327.350 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.910 local terms energy: -129.573791 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -438.848421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.848421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.124944 (E_RNA) where: Base-Base interactions energy: -326.055 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.337 local terms energy: -113.733036 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -449.010718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.010718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.358933 (E_RNA) where: Base-Base interactions energy: -322.691 where: short stacking energy: -122.104 Base-Backbone interact. energy: -1.129 local terms energy: -127.539442 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -561.723181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045383 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.002 local terms energy: -167.729659 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -565.368622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541183 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.241 local terms energy: -163.518705 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -549.011371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.011371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.575483 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.281 local terms energy: -157.441178 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.843 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -538.931507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.931507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.412908 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.047 local terms energy: -147.036996 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -45.712 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -529.619118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.893888 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.023 local terms energy: -151.066434 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -45.832 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -521.891923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.891923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.084740 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.157 local terms energy: -137.185866 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -42.302 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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -479.220002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.220002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.119179 (E_RNA) where: Base-Base interactions energy: -353.416 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.122 local terms energy: -130.631872 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -502.430425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.430425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.670617 (E_RNA) where: Base-Base interactions energy: -381.457 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.001 local terms energy: -121.212896 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -43.723 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -470.817039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.817039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.070757 (E_RNA) where: Base-Base interactions energy: -349.486 where: short stacking energy: -132.704 Base-Backbone interact. energy: 1.274 local terms energy: -123.858529 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -445.800162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.800162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.563172 (E_RNA) where: Base-Base interactions energy: -325.231 where: short stacking energy: -125.861 Base-Backbone interact. energy: -0.549 local terms energy: -123.177141 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -560.500390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597665 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.001 local terms energy: -153.220554 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -566.275217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.275217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404560 (E_RNA) where: Base-Base interactions energy: -403.098 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.001 local terms energy: -163.305508 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -551.304023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499860 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.003 local terms energy: -149.014634 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.104 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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -542.128364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233083 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.003 local terms energy: -155.420331 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -538.093151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.093151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.912293 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.004 local terms energy: -149.969729 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -46.123 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -512.409450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.573972 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.248 local terms energy: -119.521183 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -10.050 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -491.648030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.648030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.134339 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -126.319 Base-Backbone interact. energy: -0.663 local terms energy: -138.237952 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -38.936 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -494.468529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.468529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.941864 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.018 local terms energy: -134.966993 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -46.640 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -451.264666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.264666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.535821 (E_RNA) where: Base-Base interactions energy: -330.400 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.958 local terms energy: -124.177598 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -412.336997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.336997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.800253 (E_RNA) where: Base-Base interactions energy: -299.156 where: short stacking energy: -107.739 Base-Backbone interact. energy: 0.236 local terms energy: -120.314099 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -564.268237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.364510 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.001 local terms energy: -155.193427 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -561.785975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008769 (E_RNA) where: Base-Base interactions energy: -403.006 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.001 local terms energy: -159.001975 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -546.974985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.974985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211528 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.002 local terms energy: -158.925507 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.239 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -553.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855731 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.007 local terms energy: -151.708396 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -46.078 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -523.515503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.515503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813053 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.019 local terms energy: -147.405501 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -525.756497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.756497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895988 (E_RNA) where: Base-Base interactions energy: -373.322 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.049 local terms energy: -152.813585 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -520.929196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.929196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.054752 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.006 local terms energy: -134.809834 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -46.777 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -472.633461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.633461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.307286 (E_RNA) where: Base-Base interactions energy: -352.078 where: short stacking energy: -129.336 Base-Backbone interact. energy: 0.899 local terms energy: -122.396680 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.674 (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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -447.000269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.000269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.806463 (E_RNA) where: Base-Base interactions energy: -339.001 where: short stacking energy: -119.875 Base-Backbone interact. energy: -1.491 local terms energy: -108.314432 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -453.400002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.400002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.809590 (E_RNA) where: Base-Base interactions energy: -318.510 where: short stacking energy: -123.936 Base-Backbone interact. energy: 0.244 local terms energy: -137.544167 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -567.513885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.513885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.713080 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.008 local terms energy: -162.062565 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.394 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: 91 Temperature: 0.950000 Total energy: -558.011128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101305 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.298 local terms energy: -152.369652 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -45.936 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -553.744690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913255 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.006 local terms energy: -155.929200 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -551.679213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.969437 (E_RNA) where: Base-Base interactions energy: -390.136 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.006 local terms energy: -161.827785 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.643 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -513.432973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.432973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.949979 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.631 local terms energy: -134.060247 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -525.367999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.367999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.645490 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.002 local terms energy: -148.052895 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -48.050 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -509.639826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.639826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021779 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.236 local terms energy: -136.413028 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -468.741559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.741559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.172242 (E_RNA) where: Base-Base interactions energy: -352.350 where: short stacking energy: -132.523 Base-Backbone interact. energy: 0.345 local terms energy: -118.450856 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -463.389847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.389847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.462388 (E_RNA) where: Base-Base interactions energy: -323.500 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.940 local terms energy: -141.022825 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -439.391939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.391939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.588255 (E_RNA) where: Base-Base interactions energy: -317.039 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.359 local terms energy: -124.190148 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -560.905403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018953 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.001 local terms energy: -166.220986 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -560.780804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.780804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.127343 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.001 local terms energy: -158.513099 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -566.544814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.544814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.635854 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.003 local terms energy: -161.731147 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -546.140818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.140818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.571218 (E_RNA) where: Base-Base interactions energy: -395.754 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.171 local terms energy: -150.647048 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -516.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.290909 (E_RNA) where: Base-Base interactions energy: -380.249 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.030 local terms energy: -137.033660 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -535.587705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827051 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.113401 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -48.153 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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -523.671291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.163336 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -148.139 Base-Backbone interact. energy: -0.006 local terms energy: -144.546996 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -46.610 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -463.317658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.317658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212731 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -115.523 Base-Backbone interact. energy: -0.715 local terms energy: -130.691601 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -31.376 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -462.006909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.006909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.831207 (E_RNA) where: Base-Base interactions energy: -334.468 where: short stacking energy: -119.429 Base-Backbone interact. energy: 0.309 local terms energy: -128.671847 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -482.391902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.391902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.065766 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -123.633 Base-Backbone interact. energy: 3.144 local terms energy: -145.104687 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -40.757 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -576.299912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.299912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606416 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.004 local terms energy: -167.002429 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -566.435118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.435118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765939 (E_RNA) where: Base-Base interactions energy: -406.593 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.308 local terms energy: -160.004819 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -555.944563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076370 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.054 local terms energy: -166.181285 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -550.177976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945195 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.002 local terms energy: -151.059411 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -46.697 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -525.360711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.360711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.109623 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.007 local terms energy: -150.768667 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -43.428 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -521.202658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.202658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.498388 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.008 local terms energy: -145.665401 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -46.150 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -534.101859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.336308 (E_RNA) where: Base-Base interactions energy: -395.449 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.124 local terms energy: -138.763362 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -484.302455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.302455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.975791 (E_RNA) where: Base-Base interactions energy: -355.433 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.500 local terms energy: -129.042743 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -34.319 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: 93 Temperature: 1.300000 Total energy: -455.300192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.300192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792351 (E_RNA) where: Base-Base interactions energy: -321.314 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.198 local terms energy: -135.521101 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -437.560254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.560254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.064382 (E_RNA) where: Base-Base interactions energy: -318.957 where: short stacking energy: -117.352 Base-Backbone interact. energy: 2.246 local terms energy: -130.353364 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -561.950960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.950960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080171 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.000 local terms energy: -160.009510 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -572.764464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.764464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965016 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.004 local terms energy: -167.331133 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -558.214347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462746 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.003 local terms energy: -164.353790 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -51.413 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -546.479355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289100 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.413 local terms energy: -147.484788 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -544.344988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.344988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.513701 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.080 local terms energy: -161.701282 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.966 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: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -499.454733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684592 (E_RNA) where: Base-Base interactions energy: -353.029 where: short stacking energy: -129.191 Base-Backbone interact. energy: 0.478 local terms energy: -147.489932 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -538.690653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.690653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007099 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.010 local terms energy: -154.669365 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.835 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -464.207387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.207387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.137931 (E_RNA) where: Base-Base interactions energy: -335.050 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.315 local terms energy: -129.772188 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -35.424 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: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -453.384346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.384346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.435522 (E_RNA) where: Base-Base interactions energy: -334.384 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.569 local terms energy: -122.047197 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -441.852264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.312376 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.439 local terms energy: -125.276485 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -568.958103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.224295 (E_RNA) where: Base-Base interactions energy: -409.807 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.003 local terms energy: -159.414764 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.745 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -558.958830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.958830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.252968 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.000 local terms energy: -156.847967 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -50.361 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: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -550.260411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.260411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448561 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.009 local terms energy: -155.703794 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.188 (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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -537.020792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.214654 (E_RNA) where: Base-Base interactions energy: -393.619 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.006 local terms energy: -143.588700 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -47.578 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: 95 Temperature: 1.100000 Total energy: -547.212085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500571 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.003 local terms energy: -155.625028 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.923 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -526.591363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.591363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844297 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.009 local terms energy: -147.216844 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -495.152504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.152504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.554491 (E_RNA) where: Base-Base interactions energy: -354.334 where: short stacking energy: -135.862 Base-Backbone interact. energy: 0.492 local terms energy: -141.712736 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -40.580 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -467.377097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.377097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.714041 (E_RNA) where: Base-Base interactions energy: -344.195 where: short stacking energy: -123.850 Base-Backbone interact. energy: -0.786 local terms energy: -124.456066 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -425.781060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.781060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.610128 (E_RNA) where: Base-Base interactions energy: -311.256 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.586 local terms energy: -116.767549 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -422.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.409957 (E_RNA) where: Base-Base interactions energy: -300.749 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.097 local terms energy: -123.563403 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -574.033859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140551 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.576 local terms energy: -160.952149 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -49.509 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: 96 Temperature: 0.950000 Total energy: -563.788856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.890606 (E_RNA) where: Base-Base interactions energy: -408.899 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.001 local terms energy: -154.990928 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -48.687 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -559.877935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068291 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.156 local terms energy: -161.293294 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -48.209 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -544.527290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714768 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.045 local terms energy: -155.871872 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -550.434172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529404 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.122 local terms energy: -160.966044 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -524.161265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.161265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392247 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.020 local terms energy: -146.230536 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -472.011324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.011324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.217469 (E_RNA) where: Base-Base interactions energy: -353.495 where: short stacking energy: -135.388 Base-Backbone interact. energy: 0.656 local terms energy: -121.377579 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -479.941876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.941876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.287952 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -135.898 Base-Backbone interact. energy: 1.043 local terms energy: -127.976846 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -421.468478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.468478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.628002 (E_RNA) where: Base-Base interactions energy: -310.205 where: short stacking energy: -110.757 Base-Backbone interact. energy: -0.903 local terms energy: -119.519795 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -446.267136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.267136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.046210 (E_RNA) where: Base-Base interactions energy: -329.696 where: short stacking energy: -125.710 Base-Backbone interact. energy: 0.982 local terms energy: -119.332239 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -567.464124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843968 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.001 local terms energy: -162.054544 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.723 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -555.227344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.379431 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.011 local terms energy: -152.250614 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -557.779469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.779469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297446 (E_RNA) where: Base-Base interactions energy: -393.508 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.212 local terms energy: -164.577260 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -547.152552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.499268 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.007 local terms energy: -151.062591 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -531.299011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.798592 (E_RNA) where: Base-Base interactions energy: -382.766 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.004 local terms energy: -149.028277 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -49.216 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: 97 Temperature: 1.150000 Total energy: -540.677845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.677845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140431 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.001 local terms energy: -157.772121 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -49.066 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -472.229534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.229534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.148591 (E_RNA) where: Base-Base interactions energy: -338.105 where: short stacking energy: -127.924 Base-Backbone interact. energy: 1.242 local terms energy: -136.286016 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -35.705 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: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -504.638367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.437992 (E_RNA) where: Base-Base interactions energy: -364.188 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.077 local terms energy: -141.172538 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -413.596353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.596353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.131500 (E_RNA) where: Base-Base interactions energy: -299.905 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.549 local terms energy: -117.677686 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -458.425767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.425767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.131531 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -116.179 Base-Backbone interact. energy: -1.326 local terms energy: -120.190687 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -31.799 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -570.901343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.901343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233129 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.003 local terms energy: -165.317981 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -563.846384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089683 (E_RNA) where: Base-Base interactions energy: -405.423 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.327 local terms energy: -158.339101 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -46.648 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -567.872915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222369 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.000 local terms energy: -164.183347 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -557.147382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402698 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.040 local terms energy: -157.567256 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.705 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -540.149626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.149626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256126 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.042 local terms energy: -150.707226 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -526.848005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.848005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.508426 (E_RNA) where: Base-Base interactions energy: -387.164 where: short stacking energy: -154.020 Base-Backbone interact. energy: -1.018 local terms energy: -139.326438 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -47.135 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: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -502.347038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.347038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.509651 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.197 local terms energy: -139.251088 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -476.604958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.604958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.590275 (E_RNA) where: Base-Base interactions energy: -344.427 where: short stacking energy: -128.198 Base-Backbone interact. energy: 0.264 local terms energy: -133.426597 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -459.637356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.637356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.807028 (E_RNA) where: Base-Base interactions energy: -348.311 where: short stacking energy: -131.269 Base-Backbone interact. energy: -0.633 local terms energy: -114.862695 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -419.203386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.416373 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -117.216 Base-Backbone interact. energy: 0.098 local terms energy: -110.360154 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -568.696538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.775439 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.233 local terms energy: -161.763092 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -52.312 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -548.881357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.113207 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -152.999 Base-Backbone interact. energy: 1.045 local terms energy: -157.817967 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -546.240315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.432881 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.099 local terms energy: -150.465970 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -48.903 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: 99 Temperature: 1.050000 Total energy: -550.965155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.965155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128302 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.241 local terms energy: -159.303758 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.456 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -531.493222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.493222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.904497 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.003 local terms energy: -145.902307 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -44.766 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -504.303395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.303395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.533083 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.252 local terms energy: -137.480356 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -520.272638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.422290 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.126 local terms energy: -140.600161 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.994 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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -473.131020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.131020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.091992 (E_RNA) where: Base-Base interactions energy: -341.275 where: short stacking energy: -128.780 Base-Backbone interact. energy: 2.809 local terms energy: -135.626122 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -452.534245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.534245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.379798 (E_RNA) where: Base-Base interactions energy: -335.895 where: short stacking energy: -121.020 Base-Backbone interact. energy: 0.300 local terms energy: -117.785337 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -431.897285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.897285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.009320 (E_RNA) where: Base-Base interactions energy: -310.118 where: short stacking energy: -111.760 Base-Backbone interact. energy: -1.036 local terms energy: -122.854937 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -34.651 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -569.498501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.743853 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.000 local terms energy: -167.210547 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -548.630033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930536 (E_RNA) where: Base-Base interactions energy: -391.593 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.002 local terms energy: -158.610770 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -555.821330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880634 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.003 local terms energy: -149.008724 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.311 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -554.459633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745882 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.015 local terms energy: -159.301540 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.000 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -541.976834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.976834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.553297 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.000 local terms energy: -157.897073 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -522.115569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.115569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.017505 (E_RNA) where: Base-Base interactions energy: -377.128 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.282 local terms energy: -145.960185 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -507.463093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791809 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.055 local terms energy: -141.117783 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -462.236168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.236168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.115280 (E_RNA) where: Base-Base interactions energy: -341.437 where: short stacking energy: -130.757 Base-Backbone interact. energy: 0.946 local terms energy: -122.742836 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -443.734040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.734040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.907891 (E_RNA) where: Base-Base interactions energy: -328.509 where: short stacking energy: -120.381 Base-Backbone interact. energy: 3.235 local terms energy: -121.633966 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -468.058460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.058460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.594275 (E_RNA) where: Base-Base interactions energy: -350.306 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.043 local terms energy: -122.244885 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -565.748626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147058 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -159.987013 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -557.266079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.448312 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.001 local terms energy: -155.038417 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -550.791548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.791548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916988 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.121 local terms energy: -151.472817 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -549.200324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360497 (E_RNA) where: Base-Base interactions energy: -390.424 where: short stacking energy: -153.749 Base-Backbone interact. energy: 0.040 local terms energy: -158.976011 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -48.330 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -537.849791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.849791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080007 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.002 local terms energy: -147.128840 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -528.259259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.259259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.553761 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.002 local terms energy: -139.905988 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -45.260 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -524.367362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.367362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.697976 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.173 local terms energy: -139.763665 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -44.317 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -467.591877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.591877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.798211 (E_RNA) where: Base-Base interactions energy: -331.744 where: short stacking energy: -131.956 Base-Backbone interact. energy: 1.470 local terms energy: -140.073021 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -458.441063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.441063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.781522 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -114.949 Base-Backbone interact. energy: -0.418 local terms energy: -114.844445 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -442.445389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.445389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.571263 (E_RNA) where: Base-Base interactions energy: -316.319 where: short stacking energy: -119.229 Base-Backbone interact. energy: 1.950 local terms energy: -132.202606 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -559.731400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910578 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.009 local terms energy: -154.320356 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -45.831 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: 102 Temperature: 0.950000 Total energy: -566.755227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.755227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.066517 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.486 local terms energy: -157.718744 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -549.240376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.240376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406293 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.009 local terms energy: -158.628514 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -543.983000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.983000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.382287 (E_RNA) where: Base-Base interactions energy: -394.044 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.540 local terms energy: -149.798123 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -542.423525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.423525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.830434 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.007 local terms energy: -148.701149 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -49.459 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: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -532.529076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842723 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.140 local terms energy: -153.343259 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.046 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: 102 Temperature: 1.200000 Total energy: -528.770006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.392235 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.005 local terms energy: -142.894593 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -46.938 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -472.470043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.470043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.247868 (E_RNA) where: Base-Base interactions energy: -350.155 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.362 local terms energy: -123.187907 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -459.361703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.361703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.946391 (E_RNA) where: Base-Base interactions energy: -329.721 where: short stacking energy: -123.904 Base-Backbone interact. energy: 2.026 local terms energy: -132.250923 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -30.928 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -434.552171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.552171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684986 (E_RNA) where: Base-Base interactions energy: -314.083 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.165 local terms energy: -124.437607 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 4.133 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -571.956830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349811 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.390 local terms energy: -166.723228 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.732 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -557.434203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.434203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632574 (E_RNA) where: Base-Base interactions energy: -408.178 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.041 local terms energy: -149.413796 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -46.179 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: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -551.141628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575025 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.003 local terms energy: -153.147086 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -541.631247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.631247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.039742 (E_RNA) where: Base-Base interactions energy: -395.778 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.576 local terms energy: -145.685665 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -45.784 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -532.009271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.009271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162509 (E_RNA) where: Base-Base interactions energy: -380.438 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.474 local terms energy: -151.249989 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -531.351544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.903665 (E_RNA) where: Base-Base interactions energy: -378.508 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.120 local terms energy: -154.939820 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -526.342434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.342434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.576005 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.000 local terms energy: -156.952591 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -43.140 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: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -491.135731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.135731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.449235 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -140.662 Base-Backbone interact. energy: 0.612 local terms energy: -127.817809 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -455.207366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.207366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.673981 (E_RNA) where: Base-Base interactions energy: -323.047 where: short stacking energy: -117.850 Base-Backbone interact. energy: 1.727 local terms energy: -136.354465 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -426.538796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.538796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.565973 (E_RNA) where: Base-Base interactions energy: -315.364 where: short stacking energy: -117.736 Base-Backbone interact. energy: -0.065 local terms energy: -112.137741 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -580.883846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005456 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.071 local terms energy: -168.662167 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -558.395730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.566394 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.006 local terms energy: -166.211180 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.188 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: 104 Temperature: 1.000000 Total energy: -548.066858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.066858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146813 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.159 local terms energy: -162.839999 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -541.434618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.434618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924757 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.001 local terms energy: -152.956025 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -541.002637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.459055 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.010 local terms energy: -153.876208 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -529.917349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.917349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.169096 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.002 local terms energy: -146.233985 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -49.295 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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -519.019621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.019621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199472 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.011 local terms energy: -146.144563 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -473.730094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.730094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.287057 (E_RNA) where: Base-Base interactions energy: -354.804 where: short stacking energy: -136.818 Base-Backbone interact. energy: 4.947 local terms energy: -127.430005 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 3.557 (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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -444.150195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.150195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.982697 (E_RNA) where: Base-Base interactions energy: -324.870 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.441 local terms energy: -121.671361 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -32.522 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -442.983144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.983144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.505776 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.320 local terms energy: -119.630052 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -32.654 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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -573.011646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.011646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.614072 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.002 local terms energy: -170.062306 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -47.432 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -558.340627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.340627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475611 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.003 local terms energy: -160.332517 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -49.695 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: 105 Temperature: 1.000000 Total energy: -540.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162653 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.060 local terms energy: -154.339818 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -43.949 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -550.668530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965671 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.000 local terms energy: -153.572789 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -549.110347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.110347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.222836 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.008 local terms energy: -154.011537 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -44.790 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: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -526.855720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.855720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027452 (E_RNA) where: Base-Base interactions energy: -371.294 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.046 local terms energy: -155.687655 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -44.637 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -536.100622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512927 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.001 local terms energy: -149.479330 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -475.709846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.709846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008497 (E_RNA) where: Base-Base interactions energy: -350.689 where: short stacking energy: -129.964 Base-Backbone interact. energy: 1.043 local terms energy: -128.362978 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -456.095963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.095963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.299711 (E_RNA) where: Base-Base interactions energy: -340.194 where: short stacking energy: -117.571 Base-Backbone interact. energy: 0.947 local terms energy: -118.052502 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -33.583 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: 105 Temperature: 1.350000 Total energy: -436.141353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.141353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.998779 (E_RNA) where: Base-Base interactions energy: -321.097 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.405 local terms energy: -116.496414 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 1.857 (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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -576.332901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506856 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.000 local terms energy: -156.539054 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -556.237872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.237872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.652339 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.445841 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -558.202087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.202087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486553 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.002 local terms energy: -155.369994 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -544.987324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204844 (E_RNA) where: Base-Base interactions energy: -380.475 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.185 local terms energy: -164.544756 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.867 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: 106 Temperature: 1.100000 Total energy: -542.619100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.619100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.873790 (E_RNA) where: Base-Base interactions energy: -388.232 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.000 local terms energy: -154.641039 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -46.119 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -530.211225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.211225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.031070 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.227 local terms energy: -148.140683 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -515.489252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.489252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.660746 (E_RNA) where: Base-Base interactions energy: -378.896 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.002 local terms energy: -136.762926 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -477.240126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.240126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.881516 (E_RNA) where: Base-Base interactions energy: -347.358 where: short stacking energy: -132.613 Base-Backbone interact. energy: 0.768 local terms energy: -131.291199 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -458.196403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.196403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.103164 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -123.605 Base-Backbone interact. energy: 1.536 local terms energy: -125.905649 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -427.070523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.070523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.298887 (E_RNA) where: Base-Base interactions energy: -315.410 where: short stacking energy: -121.508 Base-Backbone interact. energy: 0.301 local terms energy: -115.190187 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -36.490 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: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -571.609801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195108 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -165.327 Base-Backbone interact. energy: 0.166 local terms energy: -160.606423 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -556.222526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.422247 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.001 local terms energy: -159.241015 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -552.853711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137810 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.057 local terms energy: -162.953934 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -548.802224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.802224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884187 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -145.669 Base-Backbone interact. energy: -0.669 local terms energy: -154.666375 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.177 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: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -526.248551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.248551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.604097 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.137 local terms energy: -148.169802 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -45.185 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -525.938615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481609 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.127 local terms energy: -148.691746 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -43.007 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -508.945992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.945992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.457443 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.004 local terms energy: -137.966964 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -478.307554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.307554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.533364 (E_RNA) where: Base-Base interactions energy: -355.143 where: short stacking energy: -130.604 Base-Backbone interact. energy: 0.046 local terms energy: -124.573946 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -444.453040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.453040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.723771 (E_RNA) where: Base-Base interactions energy: -331.940 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.517 local terms energy: -116.266310 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -431.451196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.451196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.817269 (E_RNA) where: Base-Base interactions energy: -315.189 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.328 local terms energy: -117.300910 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -572.135690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291603 (E_RNA) where: Base-Base interactions energy: -411.662 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.016 local terms energy: -160.613387 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.277 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -558.701818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006197 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.001 local terms energy: -160.716370 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -543.652249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.652249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056933 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.593 local terms energy: -144.892648 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -543.311734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027764 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.001 local terms energy: -149.470478 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.333 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -538.318544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.318544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.809179 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.126 local terms energy: -149.770895 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -45.727 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -529.185609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.573281 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.002 local terms energy: -155.414065 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -486.877105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.877105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.376904 (E_RNA) where: Base-Base interactions energy: -361.314 where: short stacking energy: -132.741 Base-Backbone interact. energy: 2.686 local terms energy: -128.956696 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -508.007001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237010 (E_RNA) where: Base-Base interactions energy: -365.831 where: short stacking energy: -128.734 Base-Backbone interact. energy: -0.196 local terms energy: -142.209857 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -43.831 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: 108 Temperature: 1.300000 Total energy: -463.505222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.505222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.662572 (E_RNA) where: Base-Base interactions energy: -332.723 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.083 local terms energy: -131.856400 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -34.025 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -446.269653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.019987 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.589 local terms energy: -116.708391 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -578.357942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403167 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.153986 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -565.412365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785512 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.002 local terms energy: -163.710273 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -557.969147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450315 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.175 local terms energy: -159.279517 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.863 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -539.076924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.076924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.269612 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -156.376 Base-Backbone interact. energy: 0.108 local terms energy: -146.676483 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.813 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: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -525.984252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.984252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.212076 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.009 local terms energy: -141.862228 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -536.867630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.867630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.266622 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.156 local terms energy: -151.256256 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -48.416 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -493.695932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.695932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.031694 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.572 local terms energy: -128.580919 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -490.500975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.500975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.532684 (E_RNA) where: Base-Base interactions energy: -366.540 where: short stacking energy: -138.078 Base-Backbone interact. energy: -0.006 local terms energy: -123.986669 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -462.171812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.171812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.520176 (E_RNA) where: Base-Base interactions energy: -341.416 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.336 local terms energy: -122.768906 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -433.571827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.571827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.561009 (E_RNA) where: Base-Base interactions energy: -312.656 where: short stacking energy: -123.708 Base-Backbone interact. energy: 3.135 local terms energy: -127.040017 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -563.073833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.073833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595195 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.001 local terms energy: -159.363892 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -47.060 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -560.198565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668976 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.019 local terms energy: -155.105466 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -554.384332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.384332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578252 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.004 local terms energy: -157.933309 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -543.439749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.439749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.725207 (E_RNA) where: Base-Base interactions energy: -391.276 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.002 local terms energy: -152.448071 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -533.966252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.966252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.090866 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.001 local terms energy: -146.803141 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -532.735430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.735430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885814 (E_RNA) where: Base-Base interactions energy: -385.257 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.002 local terms energy: -147.626176 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.910 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: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -484.307509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.307509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.702166 (E_RNA) where: Base-Base interactions energy: -351.631 where: short stacking energy: -127.188 Base-Backbone interact. energy: -0.150 local terms energy: -132.920579 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -521.354128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744180 (E_RNA) where: Base-Base interactions energy: -367.445 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.281 local terms energy: -154.017578 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -457.943452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.943452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.674143 (E_RNA) where: Base-Base interactions energy: -331.696 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.599 local terms energy: -128.378874 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -460.258138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.258138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.330740 (E_RNA) where: Base-Base interactions energy: -329.093 where: short stacking energy: -123.711 Base-Backbone interact. energy: 1.868 local terms energy: -137.105371 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -571.245287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.245287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305334 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.075 local terms energy: -157.829545 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.204 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -555.681938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189356 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.239 local terms energy: -166.353371 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.687 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -559.853038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.853038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069692 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.062 local terms energy: -159.106198 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -47.328 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -537.603078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.603078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013066 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.004 local terms energy: -152.374183 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -45.339 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -541.356437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.356437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137785 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.242 local terms energy: -153.618011 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -47.716 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -489.477668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.996240 (E_RNA) where: Base-Base interactions energy: -358.856 where: short stacking energy: -137.867 Base-Backbone interact. energy: 3.495 local terms energy: -134.880974 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -530.543950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.543950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.827260 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.009 local terms energy: -147.840932 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -468.480904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.480904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.147800 (E_RNA) where: Base-Base interactions energy: -349.021 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.459 local terms energy: -119.668178 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -39.786 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: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -518.397128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.397128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.439376 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.042 local terms energy: -145.821187 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -49.577 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -421.438640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.438640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.124923 (E_RNA) where: Base-Base interactions energy: -304.857 where: short stacking energy: -110.290 Base-Backbone interact. energy: -0.835 local terms energy: -119.432900 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -574.467426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.106570 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.015 local terms energy: -166.832043 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.757 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -559.974303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.974303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339017 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.085 local terms energy: -152.088634 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -50.252 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -552.731908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089073 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.003 local terms energy: -160.422886 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.136 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: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -545.575728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031746 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -157.375 Base-Backbone interact. energy: 0.930 local terms energy: -148.711958 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -47.699 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: 112 Temperature: 1.100000 Total energy: -498.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.573879 (E_RNA) where: Base-Base interactions energy: -355.513 where: short stacking energy: -133.726 Base-Backbone interact. energy: 1.582 local terms energy: -145.713342 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.872 (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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -532.518034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.518034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.381431 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.005 local terms energy: -155.048214 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -525.759658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.759658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980097 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.004 local terms energy: -152.714007 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -45.937 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -485.814000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.495384 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -137.843 Base-Backbone interact. energy: 1.150 local terms energy: -136.576483 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -520.886270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.886270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.306845 (E_RNA) where: Base-Base interactions energy: -378.653 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.001 local terms energy: -142.652645 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -416.459503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.459503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.096869 (E_RNA) where: Base-Base interactions energy: -297.958 where: short stacking energy: -114.026 Base-Backbone interact. energy: -0.572 local terms energy: -120.566778 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -30.770 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: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -572.148795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.148795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343638 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.000 local terms energy: -166.186575 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -558.787532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988120 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.584 local terms energy: -161.068325 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.257 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: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -550.409813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.409813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.634689 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.725 local terms energy: -155.082741 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -46.370 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: 113 Temperature: 1.050000 Total energy: -551.186170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463035 (E_RNA) where: Base-Base interactions energy: -388.698 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.002 local terms energy: -162.763382 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.477 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -509.988503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.322145 (E_RNA) where: Base-Base interactions energy: -365.272 where: short stacking energy: -138.462 Base-Backbone interact. energy: 0.899 local terms energy: -149.303894 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -536.983492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.908507 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.404 local terms energy: -148.964401 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -47.522 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -519.564792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.564792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.610554 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.254 local terms energy: -149.532686 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -42.484 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -502.176777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.176777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.878854 (E_RNA) where: Base-Base interactions energy: -380.465 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.004 local terms energy: -122.710795 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -460.805475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.805475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.072673 (E_RNA) where: Base-Base interactions energy: -335.034 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.472 local terms energy: -127.567131 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -35.455 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -449.606442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.606442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.264912 (E_RNA) where: Base-Base interactions energy: -337.212 where: short stacking energy: -129.617 Base-Backbone interact. energy: -1.126 local terms energy: -112.926984 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -572.671916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.671916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067397 (E_RNA) where: Base-Base interactions energy: -414.082 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.004 local terms energy: -158.981700 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -46.134 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: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -565.148700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158840 (E_RNA) where: Base-Base interactions energy: -404.155 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.073 local terms energy: -160.930826 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -550.715160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830160 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.007 local terms energy: -152.855829 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -46.085 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -548.789987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.232699 (E_RNA) where: Base-Base interactions energy: -396.401 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.007 local terms energy: -152.824295 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.752 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -549.468086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559108 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.011 local terms energy: -155.064404 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -507.308539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.831698 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -136.980 Base-Backbone interact. energy: 1.421 local terms energy: -131.735056 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -524.996222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.996222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.329494 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.014 local terms energy: -155.302225 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -502.541888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.541888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.448155 (E_RNA) where: Base-Base interactions energy: -354.684 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.001 local terms energy: -149.058684 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -472.309451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.309451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.235905 (E_RNA) where: Base-Base interactions energy: -353.647 where: short stacking energy: -131.261 Base-Backbone interact. energy: 6.848 local terms energy: -126.436148 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -37.175 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -457.354596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.354596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.127417 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -119.818 Base-Backbone interact. energy: 0.179 local terms energy: -110.133181 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -29.214 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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -575.670796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.951396 (E_RNA) where: Base-Base interactions energy: -407.711 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.098 local terms energy: -168.142606 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.996 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -566.471775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734471 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.002 local terms energy: -167.215333 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.080 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: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -549.074557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.270138 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.002 local terms energy: -152.329507 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.147 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -551.882407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.553616 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -153.472 Base-Backbone interact. energy: 0.105 local terms energy: -159.529355 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -45.878 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -533.836072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161961 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.001 local terms energy: -149.681503 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -44.755 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -529.054235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.054235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.793139 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.042 local terms energy: -144.845645 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -478.541740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.541740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.973722 (E_RNA) where: Base-Base interactions energy: -348.426 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.037 local terms energy: -130.510442 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -35.288 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -520.194698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.194698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.585720 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.879 local terms energy: -143.567338 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -465.968653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.968653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.034849 (E_RNA) where: Base-Base interactions energy: -343.279 where: short stacking energy: -121.361 Base-Backbone interact. energy: 1.066 local terms energy: -124.822031 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -462.375692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.375692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.836726 (E_RNA) where: Base-Base interactions energy: -344.754 where: short stacking energy: -120.363 Base-Backbone interact. energy: 0.626 local terms energy: -120.260301 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -569.912880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956785 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.000 local terms energy: -164.984467 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.110 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -568.181119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460206 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.003 local terms energy: -166.513746 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -50.912 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -554.214727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290291 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.001 local terms energy: -149.224543 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -545.207599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.207599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.736921 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.203 local terms energy: -152.927397 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -539.957875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.957875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.370381 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.007 local terms energy: -149.958151 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -533.716113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.716113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134303 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.280 local terms energy: -152.415520 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -45.425 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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -537.247095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.247095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.762797 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.014 local terms energy: -156.681522 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -472.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.787464 (E_RNA) where: Base-Base interactions energy: -346.665 where: short stacking energy: -131.841 Base-Backbone interact. energy: 0.277 local terms energy: -130.192467 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -486.831757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.831757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.211853 (E_RNA) where: Base-Base interactions energy: -361.382 where: short stacking energy: -143.164 Base-Backbone interact. energy: 0.136 local terms energy: -125.965388 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -473.011056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.011056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.915270 (E_RNA) where: Base-Base interactions energy: -353.877 where: short stacking energy: -128.068 Base-Backbone interact. energy: 7.247 local terms energy: -127.285934 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -28.952 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -577.116706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187044 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.057 local terms energy: -175.464109 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -52.535 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -559.499912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967846 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.016 local terms energy: -153.993308 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -554.200226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.406404 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.061 local terms energy: -147.956232 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -548.064402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100963 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.001 local terms energy: -156.827181 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -532.337171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.337171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575704 (E_RNA) where: Base-Base interactions energy: -380.179 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.370 local terms energy: -152.026970 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.395 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: 117 Temperature: 1.150000 Total energy: -524.383474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.383474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.630112 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.301 local terms energy: -137.009522 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -517.097556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.097556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.055850 (E_RNA) where: Base-Base interactions energy: -363.665 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.225 local terms energy: -154.165308 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -473.182828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.182828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643461 (E_RNA) where: Base-Base interactions energy: -340.240 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.567 local terms energy: -134.836629 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -457.152925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.152925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.875089 (E_RNA) where: Base-Base interactions energy: -342.554 where: short stacking energy: -123.384 Base-Backbone interact. energy: 0.831 local terms energy: -119.750496 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -449.819451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.819451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.609335 (E_RNA) where: Base-Base interactions energy: -333.163 where: short stacking energy: -124.881 Base-Backbone interact. energy: -0.193 local terms energy: -117.253618 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -570.327133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584156 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.041 local terms energy: -169.538825 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -49.064 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -556.697814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.697814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087829 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.002 local terms energy: -160.140714 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -553.926892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.926892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270708 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.044 local terms energy: -160.253677 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -548.339834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.495639 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.008 local terms energy: -150.041889 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -532.155316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.155316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.431813 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.260 local terms energy: -148.314130 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -46.094 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -531.148744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.148744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331977 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.574 local terms energy: -147.423735 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -535.538246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.817516 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.010 local terms energy: -147.725397 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -481.655305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.655305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.550106 (E_RNA) where: Base-Base interactions energy: -351.006 where: short stacking energy: -129.168 Base-Backbone interact. energy: 1.645 local terms energy: -133.189134 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -37.452 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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -467.969988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.969988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.646700 (E_RNA) where: Base-Base interactions energy: -342.949 where: short stacking energy: -127.603 Base-Backbone interact. energy: -1.296 local terms energy: -125.207133 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -417.172284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.172284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.826452 (E_RNA) where: Base-Base interactions energy: -298.112 where: short stacking energy: -104.541 Base-Backbone interact. energy: 0.683 local terms energy: -122.569311 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -579.262716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475021 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -168.868912 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -570.120272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213808 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.575 local terms energy: -156.382349 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -551.089204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222718 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.043 local terms energy: -154.261832 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -541.192004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.192004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337869 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.055 local terms energy: -151.739519 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -531.004619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.237601 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.013 local terms energy: -150.582831 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -525.173451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.173451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.527471 (E_RNA) where: Base-Base interactions energy: -372.626 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.007 local terms energy: -154.459371 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -540.915960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.915960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.042682 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.005 local terms energy: -153.796941 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.416 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -493.635249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.635249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.556892 (E_RNA) where: Base-Base interactions energy: -356.225 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.019 local terms energy: -139.312810 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -450.556231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.556231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.961083 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.027 local terms energy: -116.176159 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -437.651386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.651386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.542140 (E_RNA) where: Base-Base interactions energy: -317.143 where: short stacking energy: -109.996 Base-Backbone interact. energy: 1.660 local terms energy: -123.058740 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -34.080 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -573.276875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646762 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.006 local terms energy: -163.328879 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -567.872301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182983 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.003 local terms energy: -167.303799 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -551.463731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.463731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747732 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.033 local terms energy: -151.102236 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -550.146367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465797 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.006 local terms energy: -159.221976 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -533.278764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.566575 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.076 local terms energy: -150.912847 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -525.833645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.833645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.017015 (E_RNA) where: Base-Base interactions energy: -371.283 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.002 local terms energy: -154.732292 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -523.925387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.925387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.240603 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.590 local terms energy: -139.412310 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -479.216922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.216922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.542689 (E_RNA) where: Base-Base interactions energy: -349.175 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.429 local terms energy: -133.938192 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -37.157 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -469.512282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.512282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.434774 (E_RNA) where: Base-Base interactions energy: -338.920 where: short stacking energy: -125.007 Base-Backbone interact. energy: 3.595 local terms energy: -135.110151 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -445.670196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.670196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.658075 (E_RNA) where: Base-Base interactions energy: -329.056 where: short stacking energy: -133.343 Base-Backbone interact. energy: -0.248 local terms energy: -119.478227 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -570.035677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087041 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.001 local terms energy: -164.887119 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.744 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -567.272279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467218 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.003 local terms energy: -166.305676 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.353 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -552.324927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.324927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.703545 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.007 local terms energy: -159.707567 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -554.459596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532232 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.002 local terms energy: -157.343761 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -44.368 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: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -534.136549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.335526 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.131 local terms energy: -148.529014 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -528.674132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.674132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113336 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.159 local terms energy: -147.105542 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -43.342 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -523.750037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.037405 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -146.291 Base-Backbone interact. energy: 0.799 local terms energy: -144.750156 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -48.002 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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -483.233867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.650881 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -128.598 Base-Backbone interact. energy: 1.762 local terms energy: -123.467253 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -495.577535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.577535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.929415 (E_RNA) where: Base-Base interactions energy: -367.559 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.016 local terms energy: -128.354527 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -464.613383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.613383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.845376 (E_RNA) where: Base-Base interactions energy: -341.513 where: short stacking energy: -130.623 Base-Backbone interact. energy: 0.467 local terms energy: -124.799036 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -33.520 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -574.030247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.030247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111272 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.003 local terms energy: -166.157624 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.925 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -561.385037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.385037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504404 (E_RNA) where: Base-Base interactions energy: -402.571 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.026 local terms energy: -158.908003 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -45.553 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -559.614004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.614004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869910 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.037 local terms energy: -157.025816 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -536.407626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.810141 (E_RNA) where: Base-Base interactions energy: -393.176 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.031 local terms energy: -143.602498 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -535.156629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636648 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.029 local terms energy: -149.814507 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -522.616772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.861712 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.038 local terms energy: -143.750647 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.245 (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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -466.966862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.966862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308342 (E_RNA) where: Base-Base interactions energy: -347.174 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.459 local terms energy: -121.241573 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -509.063137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.063137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.351229 (E_RNA) where: Base-Base interactions energy: -372.007 where: short stacking energy: -143.762 Base-Backbone interact. energy: -0.002 local terms energy: -137.342368 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -43.216 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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -484.141015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.536242 (E_RNA) where: Base-Base interactions energy: -362.802 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.125 local terms energy: -121.609561 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -40.039 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -447.545949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.545949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.714231 (E_RNA) where: Base-Base interactions energy: -327.514 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.922 local terms energy: -123.428164 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -567.059110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239037 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.157 local terms energy: -155.335574 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -559.720195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.043795 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.016 local terms energy: -159.877171 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.214 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: 123 Temperature: 1.000000 Total energy: -551.560306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.560306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.612885 (E_RNA) where: Base-Base interactions energy: -394.573 where: short stacking energy: -153.648 Base-Backbone interact. energy: 2.560 local terms energy: -160.599030 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 1.053 (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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -548.609044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990962 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.283 local terms energy: -152.996776 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -534.248661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.248661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.821260 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.236 local terms energy: -155.392506 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -45.776 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -501.358229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.358229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.821593 (E_RNA) where: Base-Base interactions energy: -356.462 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.372 local terms energy: -145.318719 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -490.305724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.857172 (E_RNA) where: Base-Base interactions energy: -358.775 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.260 local terms energy: -131.822564 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -34.649 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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -505.395550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.395550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.743993 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.616 local terms energy: -145.740738 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -43.390 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -505.379623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.379623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703374 (E_RNA) where: Base-Base interactions energy: -369.300 where: short stacking energy: -144.443 Base-Backbone interact. energy: -0.130 local terms energy: -136.273357 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.926 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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -447.343034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.343034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.528765 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.129 local terms energy: -109.616728 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -568.627636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696586 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.577 local terms energy: -171.038550 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -565.225107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.225107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.501270 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.013 local terms energy: -165.678908 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -556.854627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.062603 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -157.406 Base-Backbone interact. energy: 1.246 local terms energy: -152.287719 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -541.845053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025383 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.006 local terms energy: -152.743396 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.473 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -501.301807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.301807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.456189 (E_RNA) where: Base-Base interactions energy: -370.846 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.121 local terms energy: -130.489582 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -41.781 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -527.810728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.810728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.987134 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.005 local terms energy: -137.400968 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -43.810 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -520.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501678 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.005 local terms energy: -128.577592 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -484.600649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.600649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.004340 (E_RNA) where: Base-Base interactions energy: -358.974 where: short stacking energy: -131.628 Base-Backbone interact. energy: 4.555 local terms energy: -130.585494 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -34.345 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -464.199404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.199404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.809505 (E_RNA) where: Base-Base interactions energy: -339.516 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.656 local terms energy: -127.052435 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -487.294414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.294414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.557249 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.197 local terms energy: -141.470844 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -45.047 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -564.090886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164145 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.865 local terms energy: -159.079641 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -562.483745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534729 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.000 local terms energy: -166.610817 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -557.574546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.574546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699710 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.010 local terms energy: -158.225981 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -46.884 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -551.986036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.986036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.235219 (E_RNA) where: Base-Base interactions energy: -396.914 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.002 local terms energy: -155.318890 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.250 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -531.437353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.437353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.647777 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -143.748 Base-Backbone interact. energy: -0.631 local terms energy: -152.414575 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -546.164848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382065 (E_RNA) where: Base-Base interactions energy: -392.385 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.158 local terms energy: -153.839399 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -513.336584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.336584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.754195 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.170 local terms energy: -133.529528 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -44.730 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -475.371529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.371529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.011862 (E_RNA) where: Base-Base interactions energy: -348.423 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.169 local terms energy: -127.648263 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -447.455402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.455402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.936789 (E_RNA) where: Base-Base interactions energy: -335.753 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.836 local terms energy: -111.347706 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -32.389 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -483.882423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.605320 (E_RNA) where: Base-Base interactions energy: -355.707 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.087 local terms energy: -128.810818 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -566.143736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385057 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.012 local terms energy: -163.277430 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -48.611 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -559.402518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.587061 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.025 local terms energy: -158.899727 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -548.612515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984248 (E_RNA) where: Base-Base interactions energy: -390.336 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.001 local terms energy: -158.647624 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -541.633928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877800 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.002 local terms energy: -147.433433 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -44.990 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -522.163796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.163796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.468918 (E_RNA) where: Base-Base interactions energy: -375.584 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.213 local terms energy: -146.987098 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.305 (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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -534.453242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.443108 (E_RNA) where: Base-Base interactions energy: -383.515 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.193 local terms energy: -152.380322 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -517.400594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.400594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.807329 (E_RNA) where: Base-Base interactions energy: -372.080 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.003 local terms energy: -145.724108 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -456.453521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.453521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.427780 (E_RNA) where: Base-Base interactions energy: -334.815 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.082 local terms energy: -123.057034 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -508.874765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.874765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235077 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -137.054 Base-Backbone interact. energy: -0.317 local terms energy: -142.066650 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -439.225243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.225243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.921926 (E_RNA) where: Base-Base interactions energy: -330.723 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.681 local terms energy: -108.518502 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -574.221953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322472 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.000 local terms energy: -163.022968 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -559.267902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353943 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.002 local terms energy: -164.359397 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -553.246688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.682391 (E_RNA) where: Base-Base interactions energy: -396.218 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.000 local terms energy: -157.911621 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -544.360115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.619691 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.003 local terms energy: -158.932125 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -539.697774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.697774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936652 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.003 local terms energy: -150.390086 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -524.687172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.687172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.729963 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.001 local terms energy: -137.849265 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -43.368 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: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -526.560893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.560893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740240 (E_RNA) where: Base-Base interactions energy: -372.385 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.034 local terms energy: -154.516621 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -507.082984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.082984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.525243 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.029 local terms energy: -127.821205 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -453.137318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.137318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.391941 (E_RNA) where: Base-Base interactions energy: -344.939 where: short stacking energy: -123.743 Base-Backbone interact. energy: 0.746 local terms energy: -109.198956 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -30.734 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -436.623005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.623005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.281371 (E_RNA) where: Base-Base interactions energy: -307.501 where: short stacking energy: -110.429 Base-Backbone interact. energy: -0.284 local terms energy: -131.495900 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -562.655842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782381 (E_RNA) where: Base-Base interactions energy: -401.362 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.114 local terms energy: -161.306067 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -46.734 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -564.358048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645541 (E_RNA) where: Base-Base interactions energy: -406.057 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.001 local terms energy: -158.587911 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -47.470 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -560.463828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508974 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.010 local terms energy: -164.044541 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -546.026369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.026369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.208459 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.733566 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -544.246554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.246554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782738 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.631 local terms energy: -144.168302 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -46.411 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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -536.491271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.063698 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.156 local terms energy: -155.675396 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -524.678177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.678177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986461 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.003 local terms energy: -145.723374 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -46.015 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: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -515.986513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.986513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.466328 (E_RNA) where: Base-Base interactions energy: -379.570 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.001 local terms energy: -136.895167 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -43.029 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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -440.007826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.007826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.389654 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.706 local terms energy: -134.200642 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -442.079428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.079428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.577731 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -117.538 Base-Backbone interact. energy: 1.864 local terms energy: -110.753075 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -576.338070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749023 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.290 local terms energy: -173.252150 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -51.126 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: 129 Temperature: 0.950000 Total energy: -565.270084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605865 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.125 local terms energy: -161.969999 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -565.244898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357724 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.401 local terms energy: -161.240055 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -523.812156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.812156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.317519 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.138 local terms energy: -147.257747 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.173022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281198 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -144.305 Base-Backbone interact. energy: 0.477 local terms energy: -152.709453 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -538.164118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320912 (E_RNA) where: Base-Base interactions energy: -383.164 where: short stacking energy: -146.931 Base-Backbone interact. energy: -0.001 local terms energy: -155.156415 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -522.413764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431019 (E_RNA) where: Base-Base interactions energy: -380.191 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.126 local terms energy: -143.113765 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -45.992 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: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -511.447109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.244622 (E_RNA) where: Base-Base interactions energy: -369.430 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.643 local terms energy: -142.366031 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -446.730512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.730512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.797116 (E_RNA) where: Base-Base interactions energy: -328.702 where: short stacking energy: -120.731 Base-Backbone interact. energy: 1.581 local terms energy: -122.701440 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -426.913035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.913035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.953382 (E_RNA) where: Base-Base interactions energy: -313.241 where: short stacking energy: -108.623 Base-Backbone interact. energy: 0.843 local terms energy: -115.556173 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -571.594765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671111 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.649 local terms energy: -164.444245 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -556.615356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943241 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.009 local terms energy: -157.336128 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -554.681301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.310961 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.213 local terms energy: -156.151404 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -545.823027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.823027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.052018 (E_RNA) where: Base-Base interactions energy: -391.639 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.000 local terms energy: -154.412936 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -43.063 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: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -534.297640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.688658 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -144.569 Base-Backbone interact. energy: 0.430 local terms energy: -148.189666 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -44.113 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -505.153860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.153860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.735558 (E_RNA) where: Base-Base interactions energy: -359.515 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.008 local terms energy: -146.212482 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -512.813108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.813108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.863551 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.001 local terms energy: -125.030144 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -42.586 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -519.134280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.134280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.413430 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.735 local terms energy: -148.919026 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -452.903786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.903786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.261182 (E_RNA) where: Base-Base interactions energy: -330.260 where: short stacking energy: -117.759 Base-Backbone interact. energy: 0.661 local terms energy: -126.662376 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 3.357 (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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -453.989441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.989441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.077847 (E_RNA) where: Base-Base interactions energy: -333.505 where: short stacking energy: -121.099 Base-Backbone interact. energy: 1.150 local terms energy: -122.723027 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -563.111026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324250 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.003 local terms energy: -155.530473 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.409 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -557.891866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.891866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035070 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.003 local terms energy: -157.596361 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.197 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -557.278952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.450780 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.006 local terms energy: -162.264333 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -537.255794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563401 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.330 local terms energy: -151.718051 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -43.114 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -533.127579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415351 (E_RNA) where: Base-Base interactions energy: -376.191 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.068 local terms energy: -157.156152 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -47.105 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -525.713738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.713738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.831064 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.051 local terms energy: -140.500227 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -517.223742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.223742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.484798 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.138 local terms energy: -147.317427 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -41.108 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -519.029504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.029504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.280466 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.081 local terms energy: -145.447563 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -441.822424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.822424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.423877 (E_RNA) where: Base-Base interactions energy: -324.273 where: short stacking energy: -117.515 Base-Backbone interact. energy: 1.443 local terms energy: -120.593660 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 1.601 (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: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -442.027033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.027033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.410773 (E_RNA) where: Base-Base interactions energy: -318.957 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.639 local terms energy: -127.072202 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -570.088391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.088391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265669 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.001 local terms energy: -159.652110 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.019 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -562.292612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505950 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.042 local terms energy: -158.287088 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -547.960967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.960967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271711 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -150.219 Base-Backbone interact. energy: 1.095 local terms energy: -159.734034 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.070 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: 132 Temperature: 1.050000 Total energy: -547.885682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.885682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115272 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.003 local terms energy: -154.963485 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -537.271499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544943 (E_RNA) where: Base-Base interactions energy: -378.934 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.019 local terms energy: -158.591817 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.450 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -510.634863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.634863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518442 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.002 local terms energy: -139.871728 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -531.470901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.470901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.901710 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.001 local terms energy: -148.064357 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.310 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -519.907266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.907266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.648859 (E_RNA) where: Base-Base interactions energy: -373.751 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.151 local terms energy: -147.945073 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -440.337979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.337979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.266115 (E_RNA) where: Base-Base interactions energy: -315.881 where: short stacking energy: -114.466 Base-Backbone interact. energy: 0.156 local terms energy: -126.540880 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -430.144253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.144253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.388317 (E_RNA) where: Base-Base interactions energy: -323.390 where: short stacking energy: -118.477 Base-Backbone interact. energy: 6.838 local terms energy: -115.836059 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 2.244 (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: 133 Temperature: 0.900000 Total energy: -570.439000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.601037 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.117 local terms energy: -157.522162 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -562.519219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.519219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.769772 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.004 local terms energy: -150.952009 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -46.725 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: 133 Temperature: 1.000000 Total energy: -564.567475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.567475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739338 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.286 local terms energy: -163.343329 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.135 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: 133 Temperature: 1.050000 Total energy: -546.959352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132418 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.428 local terms energy: -155.395942 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -545.232303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.045612 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.643 local terms energy: -156.468911 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -523.845949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.845949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.938784 (E_RNA) where: Base-Base interactions energy: -386.922 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.002 local terms energy: -137.015285 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.819 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -533.262953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.262953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648956 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.005 local terms energy: -146.761711 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -512.515197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.246454 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.001 local terms energy: -152.691893 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -451.814574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.814574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.854097 (E_RNA) where: Base-Base interactions energy: -342.210 where: short stacking energy: -128.902 Base-Backbone interact. energy: 3.237 local terms energy: -115.880952 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -467.460307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.460307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.225801 (E_RNA) where: Base-Base interactions energy: -337.102 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.456 local terms energy: -131.712761 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -566.204926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.204926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728046 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.178 local terms energy: -167.761358 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.382 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -574.852730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.852730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023026 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.002 local terms energy: -163.843680 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -548.545343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616730 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.051 local terms energy: -152.830697 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -554.788571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.788571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036709 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.001 local terms energy: -158.657342 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -544.509314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.509314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.765473 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.035 local terms energy: -152.491219 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -51.237 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -515.040755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.040755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.389207 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.002 local terms energy: -145.988438 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -521.908776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.908776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103470 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.000 local terms energy: -139.115748 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -510.970834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.970834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159239 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.193 local terms energy: -130.772023 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -470.166166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.702831 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -131.910 Base-Backbone interact. energy: 3.397 local terms energy: -115.197391 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -457.414251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.414251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.236659 (E_RNA) where: Base-Base interactions energy: -330.700 where: short stacking energy: -125.133 Base-Backbone interact. energy: 2.631 local terms energy: -134.167951 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -575.720301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830524 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.581 local terms energy: -166.002544 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.552 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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -567.611035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927426 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.030 local terms energy: -159.223501 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -558.537656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.537656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815621 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.014 local terms energy: -161.457867 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -547.755916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970826 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.093 local terms energy: -143.623723 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -43.373 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -549.235972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.235972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.670891 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.211 local terms energy: -149.063541 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -541.936094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.936094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.517969 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.001 local terms energy: -160.205542 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -506.602602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.602602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833206 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.049 local terms energy: -133.641412 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -46.098 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -476.174941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.174941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477161 (E_RNA) where: Base-Base interactions energy: -344.942 where: short stacking energy: -136.263 Base-Backbone interact. energy: 1.277 local terms energy: -133.812579 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 1.302 (S_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: 135 Temperature: 1.300000 Total energy: -497.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.102762 (E_RNA) where: Base-Base interactions energy: -373.140 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.055 local terms energy: -124.908237 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -43.494 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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -436.759740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.759740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.478344 (E_RNA) where: Base-Base interactions energy: -328.072 where: short stacking energy: -115.607 Base-Backbone interact. energy: 0.914 local terms energy: -110.781206 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -564.339490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421858 (E_RNA) where: Base-Base interactions energy: -407.340 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.093 local terms energy: -156.988470 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.892 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -559.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308313 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.293 local terms energy: -161.036327 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -557.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107483 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.021 local terms energy: -152.414111 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -45.674 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -544.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.803181 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.063 local terms energy: -163.054364 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -540.852790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.852790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593262 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.002 local terms energy: -151.375708 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -522.972046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.972046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.147861 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.014 local terms energy: -139.753389 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -488.750359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.750359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.812190 (E_RNA) where: Base-Base interactions energy: -364.654 where: short stacking energy: -137.350 Base-Backbone interact. energy: 0.391 local terms energy: -125.716788 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -494.908164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.908164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.606220 (E_RNA) where: Base-Base interactions energy: -355.845 where: short stacking energy: -131.262 Base-Backbone interact. energy: -0.019 local terms energy: -139.742235 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -41.837 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -499.401556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.849245 (E_RNA) where: Base-Base interactions energy: -367.989 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.165 local terms energy: -132.514958 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -427.648841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.505805 (E_RNA) where: Base-Base interactions energy: -316.579 where: short stacking energy: -117.633 Base-Backbone interact. energy: -0.521 local terms energy: -116.405738 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 5.857 (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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -566.150563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.150563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371877 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.152 local terms energy: -161.380982 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -559.710111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.710111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879334 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.335 local terms energy: -161.751952 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -45.467 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -549.911600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.911600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.556193 (E_RNA) where: Base-Base interactions energy: -394.043 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.001 local terms energy: -156.512393 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -45.892 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -540.819094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174416 (E_RNA) where: Base-Base interactions energy: -382.352 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.287 local terms energy: -159.143946 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -533.158059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.158059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272445 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.003 local terms energy: -147.837811 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -510.164563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342323 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.013 local terms energy: -132.826612 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.178 (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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -480.533220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.533220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.211161 (E_RNA) where: Base-Base interactions energy: -353.316 where: short stacking energy: -131.303 Base-Backbone interact. energy: 3.405 local terms energy: -132.073835 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -501.544114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.544114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785363 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -132.425 Base-Backbone interact. energy: 0.403 local terms energy: -137.803869 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -39.747 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -509.546337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.546337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.729893 (E_RNA) where: Base-Base interactions energy: -365.252 where: short stacking energy: -144.446 Base-Backbone interact. energy: -0.438 local terms energy: -145.384778 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -442.506782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.506782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.183837 (E_RNA) where: Base-Base interactions energy: -333.956 where: short stacking energy: -121.667 Base-Backbone interact. energy: -0.020 local terms energy: -110.136527 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -569.684176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.684176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715676 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.006 local terms energy: -163.300582 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -555.050133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.175297 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.001 local terms energy: -153.452888 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -551.920026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.920026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975420 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.004 local terms energy: -144.663117 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -543.466189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.466189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659792 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.595 local terms energy: -157.318952 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -518.126905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.126905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407572 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.056 local terms energy: -138.499275 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -43.088 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: 138 Temperature: 1.150000 Total energy: -535.255758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.472848 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.003 local terms energy: -147.331473 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -516.958297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138254 (E_RNA) where: Base-Base interactions energy: -375.000 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.281 local terms energy: -141.857777 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -459.533548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.533548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.855330 (E_RNA) where: Base-Base interactions energy: -336.130 where: short stacking energy: -128.775 Base-Backbone interact. energy: -0.604 local terms energy: -124.120953 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -508.360166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.360166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.645301 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.167 local terms energy: -131.581606 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -41.302 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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -427.122428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.122428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.989223 (E_RNA) where: Base-Base interactions energy: -309.702 where: short stacking energy: -121.553 Base-Backbone interact. energy: 2.637 local terms energy: -122.924018 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -555.840117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.840117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991238 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.382 local terms energy: -153.734053 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -548.436207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.436207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734549 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.046 local terms energy: -154.466373 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -542.053028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.053028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.314034 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.027 local terms energy: -154.858572 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -47.359 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -532.979535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121981 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.093 local terms energy: -140.663256 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -42.921 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -547.694999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.694999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897250 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.294 local terms energy: -156.033115 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.101 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: 139 Temperature: 1.150000 Total energy: -514.322566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.322566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.837293 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.001 local terms energy: -141.865564 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -517.310237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.310237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.835145 (E_RNA) where: Base-Base interactions energy: -356.087 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.218 local terms energy: -162.151296 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -502.764893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.764893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.359573 (E_RNA) where: Base-Base interactions energy: -351.521 where: short stacking energy: -135.345 Base-Backbone interact. energy: -0.136 local terms energy: -151.701914 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -45.056 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: 139 Temperature: 1.300000 Total energy: -442.092895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.092895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.896789 (E_RNA) where: Base-Base interactions energy: -332.482 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.343 local terms energy: -110.071647 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -31.648 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -440.957414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.957414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.243556 (E_RNA) where: Base-Base interactions energy: -323.901 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.721 local terms energy: -120.621433 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -565.635523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871224 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.157 local terms energy: -170.677875 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.630 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: 140 Temperature: 0.950000 Total energy: -558.830962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870821 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.005 local terms energy: -163.185408 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -45.391 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -549.178702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447965 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.290 local terms energy: -149.215995 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -535.528397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.528397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.931949 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.012 local terms energy: -152.941841 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -47.388 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -544.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.793908 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.001 local terms energy: -158.920522 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -520.311157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.311157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567070 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.005 local terms energy: -134.747430 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -521.826267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.826267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.151988 (E_RNA) where: Base-Base interactions energy: -375.303 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.056 local terms energy: -146.792920 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -505.903165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.903165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132789 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.011 local terms energy: -140.110061 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -448.730766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.730766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.443232 (E_RNA) where: Base-Base interactions energy: -325.936 where: short stacking energy: -129.514 Base-Backbone interact. energy: 0.253 local terms energy: -125.759407 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -421.682283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.682283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.580652 (E_RNA) where: Base-Base interactions energy: -301.514 where: short stacking energy: -108.409 Base-Backbone interact. energy: -0.013 local terms energy: -122.054281 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -574.317429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407198 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.020 local terms energy: -163.018559 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.701 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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -561.238008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.238008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618120 (E_RNA) where: Base-Base interactions energy: -402.581 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.003 local terms energy: -159.033186 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -554.118196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280598 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.022 local terms energy: -149.905844 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -543.867331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.867331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172211 (E_RNA) where: Base-Base interactions energy: -381.909 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.059 local terms energy: -162.273856 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -530.228705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.285078 (E_RNA) where: Base-Base interactions energy: -382.300 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.122 local terms energy: -147.862954 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -46.708 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -510.417569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.417569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.809099 (E_RNA) where: Base-Base interactions energy: -371.520 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.360 local terms energy: -138.929284 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -521.776349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.776349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.435721 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.016 local terms energy: -144.160867 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -505.032541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.032541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.633632 (E_RNA) where: Base-Base interactions energy: -368.781 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.256 local terms energy: -138.162501 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -453.611105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.611105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.383645 (E_RNA) where: Base-Base interactions energy: -343.954 where: short stacking energy: -124.403 Base-Backbone interact. energy: -0.948 local terms energy: -110.481225 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -29.733 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -407.501051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.501051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.042652 (E_RNA) where: Base-Base interactions energy: -299.285 where: short stacking energy: -108.710 Base-Backbone interact. energy: 1.387 local terms energy: -112.144898 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -578.045586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207693 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.139 local terms energy: -168.966293 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.043 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -564.733686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851761 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.007 local terms energy: -154.962885 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.388 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -563.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159984 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.001 local terms energy: -161.690091 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.781 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -551.061069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.061069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441727 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.284 local terms energy: -149.976631 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -535.319558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.319558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915454 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.001 local terms energy: -149.969362 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -44.125 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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -518.858623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.858623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.184895 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -148.045 Base-Backbone interact. energy: 0.590 local terms energy: -141.702499 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -44.565 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -516.530013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.530013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.510206 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -148.424 Base-Backbone interact. energy: -0.126 local terms energy: -144.234815 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.140 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -511.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975798 (E_RNA) where: Base-Base interactions energy: -372.090 where: short stacking energy: -139.889 Base-Backbone interact. energy: -0.210 local terms energy: -141.932809 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -425.622763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.622763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.275068 (E_RNA) where: Base-Base interactions energy: -311.879 where: short stacking energy: -116.673 Base-Backbone interact. energy: -0.110 local terms energy: -114.285355 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -456.310491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.310491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.270668 (E_RNA) where: Base-Base interactions energy: -333.942 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.404 local terms energy: -123.925326 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -32.934 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: -575.587151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931282 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.011 local terms energy: -157.209042 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -570.088480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.088480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.254748 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.043 local terms energy: -164.273872 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -562.768096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.768096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.975623 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.014 local terms energy: -159.398429 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.050 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -549.976558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752996 (E_RNA) where: Base-Base interactions energy: -392.675 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.010 local terms energy: -158.641474 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -542.033695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.033695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643444 (E_RNA) where: Base-Base interactions energy: -386.214 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.290 local terms energy: -156.139548 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -528.682951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.682951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010844 (E_RNA) where: Base-Base interactions energy: -379.794 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.001 local terms energy: -149.216028 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -44.845 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -515.786816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.786816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.226730 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.003 local terms energy: -138.298666 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -45.173 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -512.974278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.974278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.211903 (E_RNA) where: Base-Base interactions energy: -373.903 where: short stacking energy: -139.520 Base-Backbone interact. energy: 1.846 local terms energy: -141.155432 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -435.843635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.843635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.434022 (E_RNA) where: Base-Base interactions energy: -316.186 where: short stacking energy: -116.841 Base-Backbone interact. energy: 3.005 local terms energy: -126.253665 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -432.472372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.472372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.202234 (E_RNA) where: Base-Base interactions energy: -318.874 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.991 local terms energy: -118.589367 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -574.628271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.628271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739353 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.156 local terms energy: -166.560516 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -559.180076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289003 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.172 local terms energy: -161.935168 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -556.734693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.734693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875414 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.016 local terms energy: -156.609165 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -51.685 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: 144 Temperature: 1.050000 Total energy: -546.253475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.253475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331622 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.001 local terms energy: -153.440931 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -534.176677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.176677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753014 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.126 local terms energy: -142.312974 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -531.566475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.566475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.091246 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.001 local terms energy: -146.850222 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -46.635 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -514.271981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.271981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.741633 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.449 local terms energy: -133.028813 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -514.658921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.658921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007561 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.001 local terms energy: -144.125443 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.325 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -439.051005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.051005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.988166 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -116.151 Base-Backbone interact. energy: 5.060 local terms energy: -121.450069 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -419.955551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.955551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.781815 (E_RNA) where: Base-Base interactions energy: -298.624 where: short stacking energy: -105.270 Base-Backbone interact. energy: -0.495 local terms energy: -122.661980 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -572.872166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.872166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066144 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.002 local terms energy: -167.447645 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -554.604928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785107 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.001 local terms energy: -158.682181 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -559.125887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.125887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291153 (E_RNA) where: Base-Base interactions energy: -403.503 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.244 local terms energy: -156.579604 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -533.180798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.213107 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.125 local terms energy: -147.211102 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -545.120256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.120256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759982 (E_RNA) where: Base-Base interactions energy: -379.367 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.577 local terms energy: -165.816236 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.312 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -521.218445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.218445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632893 (E_RNA) where: Base-Base interactions energy: -376.668 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.019 local terms energy: -144.946683 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -510.926423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.926423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238668 (E_RNA) where: Base-Base interactions energy: -386.315 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.089 local terms energy: -124.834940 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -513.199637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.199637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.342185 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.618 local terms energy: -139.933738 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -46.127 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -456.800336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.800336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.789400 (E_RNA) where: Base-Base interactions energy: -335.467 where: short stacking energy: -119.346 Base-Backbone interact. energy: 3.119 local terms energy: -125.441132 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -438.737485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.737485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.767097 (E_RNA) where: Base-Base interactions energy: -319.013 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.264 local terms energy: -124.868115 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -576.755254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.827338 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.004 local terms energy: -164.031023 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -564.408417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.520183 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.014 local terms energy: -155.736851 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -556.182072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.182072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298509 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.292 local terms energy: -150.589548 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -543.191331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312267 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.001 local terms energy: -156.770915 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -543.128743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572408 (E_RNA) where: Base-Base interactions energy: -395.176 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.064 local terms energy: -148.332690 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.490 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -536.582502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.582502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974960 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.166 local terms energy: -149.618308 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -517.388413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.388413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.483706 (E_RNA) where: Base-Base interactions energy: -365.739 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.002 local terms energy: -152.742451 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -506.264701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.264701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.963967 (E_RNA) where: Base-Base interactions energy: -365.444 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.692 local terms energy: -140.828055 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -43.964 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: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -442.240131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.655416 (E_RNA) where: Base-Base interactions energy: -334.795 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.089 local terms energy: -110.522510 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -434.026436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.026436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.867335 (E_RNA) where: Base-Base interactions energy: -317.566 where: short stacking energy: -114.733 Base-Backbone interact. energy: 2.416 local terms energy: -121.717339 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -566.566240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.929125 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.118 local terms energy: -159.507280 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -557.045558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.283415 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.345 local terms energy: -162.961845 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -554.993405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.993405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459385 (E_RNA) where: Base-Base interactions energy: -394.751 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.577 local terms energy: -160.131487 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -544.312418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.672460 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -151.377 Base-Backbone interact. energy: 1.386 local terms energy: -148.493564 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -44.478 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -533.293904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.293904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.544673 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.001 local terms energy: -149.625571 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -46.934 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -538.192493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576414 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.045 local terms energy: -144.742338 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -512.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657580 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.043 local terms energy: -138.849011 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -439.729313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.729313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.777400 (E_RNA) where: Base-Base interactions energy: -318.553 where: short stacking energy: -113.389 Base-Backbone interact. energy: 6.524 local terms energy: -128.757286 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -496.312020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.312020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.997069 (E_RNA) where: Base-Base interactions energy: -356.149 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.214 local terms energy: -140.633306 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -42.810 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -427.741534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.741534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.550356 (E_RNA) where: Base-Base interactions energy: -322.290 where: short stacking energy: -111.444 Base-Backbone interact. energy: 1.786 local terms energy: -111.046119 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -573.419613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730053 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.211 local terms energy: -159.939848 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -557.852814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978704 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.156 local terms energy: -163.779626 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -557.163896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.163896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618307 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.001 local terms energy: -156.305810 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -555.066979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.066979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.253748 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.002 local terms energy: -149.984880 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -530.483341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.483341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.259053 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.001 local terms energy: -141.348465 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -46.181 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -515.704937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.704937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046405 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.075 local terms energy: -134.250508 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -524.329960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.329960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.678934 (E_RNA) where: Base-Base interactions energy: -386.083 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.424 local terms energy: -143.464030 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -432.490344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.490344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.367131 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -121.648 Base-Backbone interact. energy: -1.054 local terms energy: -121.560264 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -489.936104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.936104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032949 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.026 local terms energy: -130.138158 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -42.487 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -436.747015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.747015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.597314 (E_RNA) where: Base-Base interactions energy: -311.844 where: short stacking energy: -122.795 Base-Backbone interact. energy: -1.381 local terms energy: -127.371747 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -565.636992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922468 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.015 local terms energy: -157.118672 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.667 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: 149 Temperature: 0.950000 Total energy: -570.497543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762041 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.006 local terms energy: -164.236330 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -545.765355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.765355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.032705 (E_RNA) where: Base-Base interactions energy: -394.051 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.002 local terms energy: -153.400718 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -540.723410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.723410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.484677 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -145.457 Base-Backbone interact. energy: 1.791 local terms energy: -154.888265 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -540.646745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.646745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.026561 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.007 local terms energy: -158.742410 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.249 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -530.250856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764380 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.264 local terms energy: -144.010617 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -522.127139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.127139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434851 (E_RNA) where: Base-Base interactions energy: -380.438 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.054 local terms energy: -142.575888 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.308 (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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -492.240240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416569 (E_RNA) where: Base-Base interactions energy: -358.664 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.110 local terms energy: -133.642393 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -38.646 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -414.100945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.100945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.606660 (E_RNA) where: Base-Base interactions energy: -309.039 where: short stacking energy: -105.592 Base-Backbone interact. energy: 0.410 local terms energy: -112.433553 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -453.051707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.051707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.766229 (E_RNA) where: Base-Base interactions energy: -339.750 where: short stacking energy: -123.727 Base-Backbone interact. energy: 0.572 local terms energy: -119.587964 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -573.173996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448640 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.239 local terms energy: -164.146886 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -567.664740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006210 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.000 local terms energy: -161.634544 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -552.386171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625539 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.110 local terms energy: -152.247648 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -543.798466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.798466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141604 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.123 local terms energy: -143.958439 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -534.869179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.869179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087733 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.256 local terms energy: -154.058883 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -535.856144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075480 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.004 local terms energy: -146.276078 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -514.986132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.986132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.785703 (E_RNA) where: Base-Base interactions energy: -379.757 where: short stacking energy: -144.338 Base-Backbone interact. energy: 0.080 local terms energy: -136.109460 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -510.158341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.158341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.751067 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.345 local terms energy: -140.346529 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -448.394472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.394472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.151884 (E_RNA) where: Base-Base interactions energy: -322.675 where: short stacking energy: -118.011 Base-Backbone interact. energy: 1.472 local terms energy: -129.948074 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -446.710851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.710851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.729683 (E_RNA) where: Base-Base interactions energy: -323.819 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.515 local terms energy: -123.395954 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -26.765 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -570.931258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131779 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.003 local terms energy: -164.729816 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -567.738491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972553 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.051 local terms energy: -161.668492 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.234 (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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -540.016593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.293303 (E_RNA) where: Base-Base interactions energy: -384.705 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.238 local terms energy: -155.350949 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -45.456 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: 151 Temperature: 1.050000 Total energy: -540.718433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.718433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.883052 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.002 local terms energy: -154.206846 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -43.847 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -533.917310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.060665 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.062 local terms energy: -148.130691 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -525.812358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.812358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.083077 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.001 local terms energy: -139.598413 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -46.093 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -505.881212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.881212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.929414 (E_RNA) where: Base-Base interactions energy: -366.411 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.391 local terms energy: -139.128196 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -41.742 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -499.425817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.425817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.918840 (E_RNA) where: Base-Base interactions energy: -368.869 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.365 local terms energy: -131.548378 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -448.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.985406 (E_RNA) where: Base-Base interactions energy: -328.896 where: short stacking energy: -122.411 Base-Backbone interact. energy: -0.385 local terms energy: -121.704987 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -34.208 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -443.025868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.025868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.180996 (E_RNA) where: Base-Base interactions energy: -327.052 where: short stacking energy: -127.520 Base-Backbone interact. energy: -1.821 local terms energy: -115.308817 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -579.152614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.496995 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.000 local terms energy: -171.739179 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -571.813496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986060 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.001 local terms energy: -170.807861 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -544.375840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439886 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.160 local terms energy: -145.232488 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.525 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: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -542.416511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.656639 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.001 local terms energy: -145.504123 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.399 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: 152 Temperature: 1.100000 Total energy: -528.723526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.723526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.062511 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.291 local terms energy: -143.317745 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -513.774318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.774318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.827850 (E_RNA) where: Base-Base interactions energy: -367.340 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.235 local terms energy: -148.431243 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 1.054 (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: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -509.954658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083271 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.005 local terms energy: -130.752991 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -45.082 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: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -518.246775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.246775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.696102 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.001 local terms energy: -141.394846 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -442.756498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.756498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.439905 (E_RNA) where: Base-Base interactions energy: -325.495 where: short stacking energy: -121.110 Base-Backbone interact. energy: 0.867 local terms energy: -120.811513 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -457.117591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.117591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.404320 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -133.432 Base-Backbone interact. energy: -1.290 local terms energy: -119.867451 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -575.455848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.469550 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.003 local terms energy: -167.250303 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -51.571 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -573.893247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073793 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.588 local terms energy: -165.160153 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -546.670916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977583 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.058 local terms energy: -157.465944 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -553.351496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.351496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.505523 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.007 local terms energy: -158.338861 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -545.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.186599 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.002 local terms energy: -153.796230 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.283 (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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -510.066127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.066127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.534032 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.050 local terms energy: -138.146487 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -512.047378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.047378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.233842 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.123 local terms energy: -145.058933 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -505.755907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.273781 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.005 local terms energy: -140.491186 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -45.144 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -418.419506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.419506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.765306 (E_RNA) where: Base-Base interactions energy: -298.221 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.077 local terms energy: -124.467038 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 4.346 (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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -433.450731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.450731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.536820 (E_RNA) where: Base-Base interactions energy: -322.777 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.642 local terms energy: -115.118266 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -562.544455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738895 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.002 local terms energy: -159.491292 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -554.919316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177507 (E_RNA) where: Base-Base interactions energy: -397.307 where: short stacking energy: -152.517 Base-Backbone interact. energy: 1.279 local terms energy: -159.149578 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -46.720 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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -549.743116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605185 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.140 local terms energy: -158.684057 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.614 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -540.431749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.431749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.747171 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.149 local terms energy: -147.363519 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -536.930056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.930056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486707 (E_RNA) where: Base-Base interactions energy: -386.234 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.633 local terms energy: -150.620480 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -530.739073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.739073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029384 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.009 local terms energy: -138.217834 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -47.182 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -508.491961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646749 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.177 local terms energy: -129.873108 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -505.264971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.264971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.914666 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.637 local terms energy: -128.987522 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -454.307350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.307350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.517336 (E_RNA) where: Base-Base interactions energy: -328.710 where: short stacking energy: -120.580 Base-Backbone interact. energy: 0.261 local terms energy: -127.590663 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -411.742380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.742380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.452689 (E_RNA) where: Base-Base interactions energy: -280.936 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.583 local terms energy: -134.933400 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -580.023143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.023143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.212398 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.003 local terms energy: -174.559926 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -576.928223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.928223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193252 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.001 local terms energy: -171.349955 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -51.326 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -539.239373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.239373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678340 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.014 local terms energy: -156.070145 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -44.958 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -554.670252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.753224 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.061 local terms energy: -154.031310 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -50.282 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -530.420533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.420533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.797708 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.001 local terms energy: -152.929503 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -530.357225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.357225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519651 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.125 local terms energy: -140.401302 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -516.438599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.438599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.623714 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.150 local terms energy: -147.835234 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -44.425 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: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -514.142474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.142474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.786037 (E_RNA) where: Base-Base interactions energy: -361.643 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.165 local terms energy: -152.978197 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -45.621 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: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -455.127180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.838902 (E_RNA) where: Base-Base interactions energy: -333.283 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.553 local terms energy: -122.083518 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -404.241744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.241744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.883759 (E_RNA) where: Base-Base interactions energy: -290.982 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.214 local terms energy: -118.688162 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -568.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888656 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.290 local terms energy: -157.535150 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.654 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -563.602210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861355 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -154.595 Base-Backbone interact. energy: 1.124 local terms energy: -172.475990 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -560.777904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.777904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842851 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.009 local terms energy: -156.037004 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -537.960505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714826 (E_RNA) where: Base-Base interactions energy: -382.345 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.003 local terms energy: -156.533696 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -536.789019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.789019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.074756 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.002 local terms energy: -150.634802 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -539.606609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.606609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755103 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.123 local terms energy: -150.508747 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.390 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -519.559648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.559648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.862859 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -151.348 Base-Backbone interact. energy: -1.214 local terms energy: -139.548488 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -510.480433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.480433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.775554 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.043 local terms energy: -136.955178 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -44.919 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -464.891631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.891631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.171390 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.401 local terms energy: -125.256137 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -32.806 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -418.872783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.872783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.436147 (E_RNA) where: Base-Base interactions energy: -301.758 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.328 local terms energy: -121.350257 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -561.134885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.134885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194193 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.001 local terms energy: -164.468318 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -564.491717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858140 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.007 local terms energy: -159.981496 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -553.999793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072754 (E_RNA) where: Base-Base interactions energy: -392.457 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.001 local terms energy: -161.834706 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -543.153422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.153422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221842 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.003 local terms energy: -142.311033 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -538.525418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.525418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681726 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.005 local terms energy: -148.243910 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -46.920 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -527.211091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.211091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.434995 (E_RNA) where: Base-Base interactions energy: -391.334 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.098 local terms energy: -136.002456 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -45.215 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -527.670322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.670322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.131748 (E_RNA) where: Base-Base interactions energy: -380.787 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.002 local terms energy: -147.400004 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -516.451800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.451800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811001 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.059 local terms energy: -139.047594 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -444.057830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.057830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.916397 (E_RNA) where: Base-Base interactions energy: -332.222 where: short stacking energy: -121.144 Base-Backbone interact. energy: -0.057 local terms energy: -113.638069 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -396.199345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.199345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.902679 (E_RNA) where: Base-Base interactions energy: -278.092 where: short stacking energy: -106.559 Base-Backbone interact. energy: -0.207 local terms energy: -122.603033 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -571.177554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.177554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331754 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.005 local terms energy: -164.019476 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -562.113030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.341446 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -160.263544 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -538.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.831514 (E_RNA) where: Base-Base interactions energy: -389.751 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.071 local terms energy: -150.008789 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -535.783597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.921131 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.000 local terms energy: -142.242938 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -527.607154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.607154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.966479 (E_RNA) where: Base-Base interactions energy: -391.536 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.028 local terms energy: -136.402160 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -45.612 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: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -530.439661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.922045 (E_RNA) where: Base-Base interactions energy: -389.041 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.359 local terms energy: -143.085896 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -515.749432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.749432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.818656 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.099 local terms energy: -140.140957 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -44.795 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -508.651331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.651331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.227558 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.052 local terms energy: -136.568896 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -40.994 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -439.636041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.636041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.579194 (E_RNA) where: Base-Base interactions energy: -321.065 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.105 local terms energy: -121.409564 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -441.899445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.899445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.671281 (E_RNA) where: Base-Base interactions energy: -328.077 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.064 local terms energy: -114.530498 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -29.640 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -563.433268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891541 (E_RNA) where: Base-Base interactions energy: -404.363 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.000 local terms energy: -159.527774 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -555.939731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.939731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.563306 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.002 local terms energy: -165.950670 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -547.593738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.593738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.799254 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.001 local terms energy: -150.445636 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -545.700889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038374 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.028 local terms energy: -150.969423 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.337 (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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -539.490444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.490444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.673322 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.003 local terms energy: -151.066479 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -537.377102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.377102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699589 (E_RNA) where: Base-Base interactions energy: -388.279 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.165 local terms energy: -149.255846 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -521.077178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372678 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.001 local terms energy: -148.918088 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -513.765781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.765781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.270550 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.093 local terms energy: -133.833519 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -416.001512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.001512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.127727 (E_RNA) where: Base-Base interactions energy: -316.766 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.063 local terms energy: -103.299208 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 4.126 (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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -464.818070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.818070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.438446 (E_RNA) where: Base-Base interactions energy: -348.984 where: short stacking energy: -126.235 Base-Backbone interact. energy: 0.385 local terms energy: -116.839381 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -33.713 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -561.169441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.169441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571974 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.008 local terms energy: -151.777265 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -46.351 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -558.192349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396143 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.526 local terms energy: -164.388060 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -556.226398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543249 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.043 local terms energy: -159.599699 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.019 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: 160 Temperature: 1.050000 Total energy: -545.281420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.281420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.953098 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.097 local terms energy: -156.611935 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -532.768509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.768509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.332883 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.004 local terms energy: -142.622514 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -42.464 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: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -539.897056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.897056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216604 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.021 local terms energy: -158.433353 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.254 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -533.105108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.105108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499021 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.018 local terms energy: -154.423642 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -509.786747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230658 (E_RNA) where: Base-Base interactions energy: -367.739 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.012 local terms energy: -142.591652 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -431.663580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.663580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.594207 (E_RNA) where: Base-Base interactions energy: -310.666 where: short stacking energy: -115.301 Base-Backbone interact. energy: -1.410 local terms energy: -124.213852 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -409.084756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.084756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.504758 (E_RNA) where: Base-Base interactions energy: -303.189 where: short stacking energy: -97.842 Base-Backbone interact. energy: 0.611 local terms energy: -108.925999 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -568.400591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997886 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.105732 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -558.490115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.752439 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.106 local terms energy: -149.700909 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -547.175225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.175225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382098 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.001 local terms energy: -148.291370 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -44.322 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -549.282824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.282824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455136 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -154.193 Base-Backbone interact. energy: 0.277 local terms energy: -151.847402 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -45.967 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -526.526728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.953749 (E_RNA) where: Base-Base interactions energy: -378.382 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.012 local terms energy: -148.869450 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -535.848320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.848320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.091831 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.129 local terms energy: -145.888667 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -46.966 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -523.100534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.100534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.030254 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.102 local terms energy: -144.466867 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -513.828825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.828825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.502280 (E_RNA) where: Base-Base interactions energy: -363.566 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.285 local terms energy: -151.339210 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -424.684747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.684747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.752961 (E_RNA) where: Base-Base interactions energy: -309.375 where: short stacking energy: -118.184 Base-Backbone interact. energy: -0.524 local terms energy: -120.204035 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -409.141419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.844821 (E_RNA) where: Base-Base interactions energy: -311.651 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.160 local terms energy: -105.033672 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 7.703 (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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -569.176935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206433 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.007 local terms energy: -160.599318 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -555.152176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442468 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -151.462 Base-Backbone interact. energy: 0.956 local terms energy: -163.620314 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -550.739401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.930004 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.633 local terms energy: -161.849492 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -523.739751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.739751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.912653 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.462 local terms energy: -143.559284 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -542.690077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982379 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.008 local terms energy: -153.917330 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.478 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -536.420455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572304 (E_RNA) where: Base-Base interactions energy: -374.680 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.002 local terms energy: -161.890163 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.467 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -509.259075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.259075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.490562 (E_RNA) where: Base-Base interactions energy: -360.130 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.579 local terms energy: -148.781575 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -45.368 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -520.882255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.205223 (E_RNA) where: Base-Base interactions energy: -371.888 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.005 local terms energy: -149.312191 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -403.426479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.426479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.271932 (E_RNA) where: Base-Base interactions energy: -290.316 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.199 local terms energy: -117.757479 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 4.845 (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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -503.310690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.310690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.569061 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.097 local terms energy: -140.363964 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -570.483561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.483561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089659 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.118 local terms energy: -159.419837 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -552.495419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956580 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.083 local terms energy: -154.549827 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.124 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: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -557.620726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033461 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.002 local terms energy: -160.103040 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -548.477037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.477037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712872 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.003 local terms energy: -159.726472 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.837 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -533.012893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.012893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.693438 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.000 local terms energy: -155.021803 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -511.140389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.140389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.635480 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -137.765 Base-Backbone interact. energy: -0.253 local terms energy: -146.389530 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -521.871164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.871164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.203728 (E_RNA) where: Base-Base interactions energy: -368.980 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.003 local terms energy: -153.221242 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -44.403 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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -512.871349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.225694 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -141.229 Base-Backbone interact. energy: 0.831 local terms energy: -139.651788 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -41.311 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -420.143385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.143385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.172073 (E_RNA) where: Base-Base interactions energy: -302.195 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.015 local terms energy: -122.962559 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 5.029 (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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -499.742917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.742917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498692 (E_RNA) where: Base-Base interactions energy: -369.987 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.083 local terms energy: -134.625762 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -571.083312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347565 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.000 local terms energy: -165.844159 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -551.231525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.417123 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.005 local terms energy: -147.332905 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.738 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: 164 Temperature: 1.000000 Total energy: -549.022880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530005 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.005 local terms energy: -150.302440 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -551.932651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187952 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.005 local terms energy: -151.150598 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -532.924510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.924510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.264834 (E_RNA) where: Base-Base interactions energy: -389.685 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.079 local terms energy: -144.747776 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -535.157971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.999906 (E_RNA) where: Base-Base interactions energy: -384.118 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.084 local terms energy: -151.797734 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -46.400 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: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -534.354725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.354725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599786 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.002 local terms energy: -152.256392 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -512.901511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.180968 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.184 local terms energy: -145.849521 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -501.786717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.973222 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -139.829 Base-Backbone interact. energy: -0.006 local terms energy: -127.344702 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -432.740663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.740663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.619813 (E_RNA) where: Base-Base interactions energy: -313.026 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.009 local terms energy: -122.584497 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -576.243677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457875 (E_RNA) where: Base-Base interactions energy: -410.981 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.371 local terms energy: -165.855127 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -565.541135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040534 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.005 local terms energy: -165.056062 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -558.921359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048279 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.289 local terms energy: -161.452199 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -543.906382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.906382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.000872 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.085 local terms energy: -158.172738 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -46.557 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -545.700787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.033338 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.012 local terms energy: -149.340561 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -533.285714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.285714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.588994 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.817 local terms energy: -146.189441 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -506.228507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.228507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.891131 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.004 local terms energy: -137.420467 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -44.485 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -515.241429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.241429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.975685 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.004 local terms energy: -141.372489 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -506.934964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.103014 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.007 local terms energy: -138.491479 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -402.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.792382 (E_RNA) where: Base-Base interactions energy: -306.274 where: short stacking energy: -108.516 Base-Backbone interact. energy: 0.427 local terms energy: -99.945190 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -9.226 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -572.870489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076681 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.001 local terms energy: -170.329545 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -559.928321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.928321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928321 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.000 local terms energy: -155.844802 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -545.788995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.788995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.366564 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.002 local terms energy: -155.516845 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -542.368348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.767086 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.123 local terms energy: -151.164558 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -541.605795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960592 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.001 local terms energy: -160.632483 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -525.833556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.833556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128267 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.048 local terms energy: -145.209211 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -511.960858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.960858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.344899 (E_RNA) where: Base-Base interactions energy: -379.637 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.270 local terms energy: -132.438125 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -47.778 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -528.251038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.370570 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.132 local terms energy: -145.836222 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -505.704520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.704520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814533 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.007 local terms energy: -141.514326 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.443 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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -421.076320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.076320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.264484 (E_RNA) where: Base-Base interactions energy: -310.017 where: short stacking energy: -118.296 Base-Backbone interact. energy: 1.879 local terms energy: -118.127217 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -571.248300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333737 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.002 local terms energy: -167.448507 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -559.597755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.597755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791592 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.001 local terms energy: -164.359956 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -539.860313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.860313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.184816 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.079 local terms energy: -141.439707 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -549.864496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.864496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284340 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.003 local terms energy: -157.359828 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.380 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -539.777454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.932525 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.015 local terms energy: -154.317482 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.646 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -519.920768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.920768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.314321 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.018 local terms energy: -140.234759 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -43.949 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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -515.417397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.417397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.634080 (E_RNA) where: Base-Base interactions energy: -371.752 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.091 local terms energy: -143.791205 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -493.654369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.654369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.880121 (E_RNA) where: Base-Base interactions energy: -358.785 where: short stacking energy: -135.603 Base-Backbone interact. energy: 0.123 local terms energy: -135.437287 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -527.945968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.350516 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.005 local terms energy: -152.989447 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -419.906731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.906731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.395707 (E_RNA) where: Base-Base interactions energy: -312.210 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.570 local terms energy: -109.615813 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -32.611 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -569.051906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243108 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.428 local terms energy: -164.886508 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.233 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -557.455212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713069 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.003 local terms energy: -155.149578 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -549.278565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.278565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.786483 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.001 local terms energy: -151.604231 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -523.214256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.214256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571356 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.000 local terms energy: -140.646919 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -41.212 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: 168 Temperature: 1.100000 Total energy: -532.912171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.912171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192934 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.003 local terms energy: -140.022181 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -44.756 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -533.421879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.421879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.955171 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -153.022 Base-Backbone interact. energy: 1.496 local terms energy: -154.305104 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.921 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -521.028686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.028686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.960406 (E_RNA) where: Base-Base interactions energy: -379.845 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.375 local terms energy: -141.740288 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -510.647900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.647900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.773566 (E_RNA) where: Base-Base interactions energy: -366.649 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.036 local terms energy: -144.460107 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -500.863650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.863650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.323943 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -143.413 Base-Backbone interact. energy: 1.859 local terms energy: -135.276700 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -433.266910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.266910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.990702 (E_RNA) where: Base-Base interactions energy: -325.071 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.022 local terms energy: -109.897494 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -33.134 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -569.663165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779462 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.002 local terms energy: -163.856321 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.177 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: 169 Temperature: 0.950000 Total energy: -566.079779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185910 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -162.238 Base-Backbone interact. energy: 0.628 local terms energy: -162.273922 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.926 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: 169 Temperature: 1.000000 Total energy: -558.685472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899751 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.012 local terms energy: -153.511436 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -46.599 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -527.072750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.072750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513591 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.280 local terms energy: -142.275368 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -541.188509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.188509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.750379 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.014 local terms energy: -149.269771 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -525.186998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.186998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.497809 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -150.903 Base-Backbone interact. energy: -1.180 local terms energy: -148.618923 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -513.238020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.238020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.384556 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.797 local terms energy: -141.129532 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -45.364 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -514.547822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.547822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.766624 (E_RNA) where: Base-Base interactions energy: -384.253 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.047 local terms energy: -130.466461 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -42.112 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -509.056567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.056567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.519684 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.033 local terms energy: -129.703346 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -451.966073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.966073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.992032 (E_RNA) where: Base-Base interactions energy: -326.199 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.086 local terms energy: -126.707118 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -39.157 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -566.135320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198689 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.006 local terms energy: -166.556746 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -47.227 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -559.758227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087812 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.001 local terms energy: -164.158005 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.015 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -558.440976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.440976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670603 (E_RNA) where: Base-Base interactions energy: -397.499 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.000 local terms energy: -161.781155 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -531.725100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.725100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.983467 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -145.569 Base-Backbone interact. energy: 0.137 local terms energy: -148.260164 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -525.056672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.056672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.328257 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -151.762 Base-Backbone interact. energy: 1.191 local terms energy: -138.152445 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -536.119113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.119113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247154 (E_RNA) where: Base-Base interactions energy: -388.166 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.579 local terms energy: -147.502373 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -511.565892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.565892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.720124 (E_RNA) where: Base-Base interactions energy: -368.987 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.017 local terms energy: -142.715659 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -523.505316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750770 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.002 local terms energy: -148.466600 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -46.763 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -506.406021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.406021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.168714 (E_RNA) where: Base-Base interactions energy: -367.915 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.007 local terms energy: -140.277122 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -408.577414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.577414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.345455 (E_RNA) where: Base-Base interactions energy: -308.118 where: short stacking energy: -117.418 Base-Backbone interact. energy: 0.045 local terms energy: -102.272684 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 1.768 (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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -573.425220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611363 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.001 local terms energy: -162.831531 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.573 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: 171 Temperature: 0.950000 Total energy: -555.599879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.793834 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.044 local terms energy: -166.216073 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -547.416617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526730 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.244 local terms energy: -160.008995 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.137 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -538.222362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.222362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.347699 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.001 local terms energy: -151.357693 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -530.245835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.245835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.828104 (E_RNA) where: Base-Base interactions energy: -380.405 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.002 local terms energy: -150.421446 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -47.401 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -535.191226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.191226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.382920 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.033 local terms energy: -158.332628 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.119 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -506.515207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.515207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919299 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.010 local terms energy: -132.197749 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -530.536677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.536677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.856364 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -154.758 Base-Backbone interact. energy: 0.286 local terms energy: -144.404211 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -508.531010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.531010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.190316 (E_RNA) where: Base-Base interactions energy: -365.554 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.005 local terms energy: -143.631344 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -43.679 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -416.398886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.398886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.987413 (E_RNA) where: Base-Base interactions energy: -299.979 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.327 local terms energy: -119.680865 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -32.127 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -566.330916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626276 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.002 local terms energy: -169.301896 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -48.627 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: 172 Temperature: 0.950000 Total energy: -563.686434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932495 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.631778 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -46.654 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -553.486477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811460 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.002 local terms energy: -156.329027 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.026 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -537.477681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.477681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509997 (E_RNA) where: Base-Base interactions energy: -389.015 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.000 local terms energy: -150.500397 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -535.063048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.063048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258108 (E_RNA) where: Base-Base interactions energy: -384.287 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.024 local terms energy: -150.947343 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -48.910 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -532.133640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.133640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322275 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.002 local terms energy: -153.228976 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -45.077 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -531.639328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.639328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732803 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.002 local terms energy: -143.150651 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -516.759043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.759043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.883412 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.101 local terms energy: -143.790010 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -44.261 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -499.546914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.546914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.033688 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.019 local terms energy: -137.076202 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -426.909221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.909221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.382052 (E_RNA) where: Base-Base interactions energy: -310.588 where: short stacking energy: -114.558 Base-Backbone interact. energy: -1.413 local terms energy: -118.380633 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -569.819026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000667 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.023 local terms energy: -167.686354 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -571.782947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018612 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.003 local terms energy: -159.769562 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -554.506772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738372 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.049 local terms energy: -155.803287 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.997 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -540.087161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.087161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.770739 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.007 local terms energy: -147.721133 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -534.340078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.340078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.909239 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.008 local terms energy: -152.572718 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -46.815 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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -530.559158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.828365 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.005 local terms energy: -145.346354 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -525.712312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.712312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003997 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.482 local terms energy: -153.606127 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -46.298 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -496.456616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.786804 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.015 local terms energy: -136.774003 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -45.000 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: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -501.566525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.566525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.271188 (E_RNA) where: Base-Base interactions energy: -370.179 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.074 local terms energy: -132.017428 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -444.711908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.711908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.676823 (E_RNA) where: Base-Base interactions energy: -328.354 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.171 local terms energy: -117.152240 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -568.573982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767152 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.082 local terms energy: -163.640915 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -52.992 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -561.869963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.050244 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.212 local terms energy: -160.640012 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -556.189159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.234954 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.080 local terms energy: -157.237550 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -540.129492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.129492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.291023 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.023 local terms energy: -154.855796 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -539.968403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.968403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.303823 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.617 local terms energy: -153.776091 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -526.549795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.955581 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.007 local terms energy: -144.288849 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -46.419 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: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -512.253164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.253164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.446826 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.141 local terms energy: -129.249761 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -42.853 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -510.821824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.129875 (E_RNA) where: Base-Base interactions energy: -371.560 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.098 local terms energy: -140.732197 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -493.489555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.489555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290928 (E_RNA) where: Base-Base interactions energy: -358.387 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.131 local terms energy: -135.772712 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -44.145 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -444.965471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.965471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636283 (E_RNA) where: Base-Base interactions energy: -320.040 where: short stacking energy: -114.682 Base-Backbone interact. energy: 0.605 local terms energy: -126.200815 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -28.827 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -569.418568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.575593 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.004 local terms energy: -161.027482 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -557.985376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099398 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.131 local terms energy: -164.686755 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -47.512 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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -543.595873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821812 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.224 local terms energy: -150.881792 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -46.856 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: 175 Temperature: 1.050000 Total energy: -546.243456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.243456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787737 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.001 local terms energy: -147.341242 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -47.630 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -542.200851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413328 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.299858 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -530.526396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721825 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.000 local terms energy: -149.282919 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -47.168 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -519.663664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.663664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.114187 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.002 local terms energy: -137.935981 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -43.886 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -512.762216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.089053 (E_RNA) where: Base-Base interactions energy: -368.126 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.026 local terms energy: -144.936926 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -512.034388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.450020 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.002 local terms energy: -144.587134 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -445.897423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.897423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.570820 (E_RNA) where: Base-Base interactions energy: -338.505 where: short stacking energy: -128.027 Base-Backbone interact. energy: 0.308 local terms energy: -110.373900 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -572.763181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801172 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.010 local terms energy: -163.555951 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -565.261782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.463772 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.007 local terms energy: -157.754201 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -51.300 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -545.865923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970475 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.234 local terms energy: -151.683037 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.908 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -539.736214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877694 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.004 local terms energy: -145.895707 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -546.246381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551279 (E_RNA) where: Base-Base interactions energy: -385.181 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.080 local terms energy: -161.290177 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -531.398854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.761384 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.002 local terms energy: -155.491177 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -514.436666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.436666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.284754 (E_RNA) where: Base-Base interactions energy: -370.880 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.030 local terms energy: -144.375405 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -515.542187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.906979 (E_RNA) where: Base-Base interactions energy: -374.273 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.180 local terms energy: -141.454179 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -45.811 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -508.044360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.242008 (E_RNA) where: Base-Base interactions energy: -367.611 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.448 local terms energy: -140.182977 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -48.165 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: 176 Temperature: 1.350000 Total energy: -425.530024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.530024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.955359 (E_RNA) where: Base-Base interactions energy: -311.802 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.255 local terms energy: -118.897688 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -568.848538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546934 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.044 local terms energy: -165.127709 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.892 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: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -550.065955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617594 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.067 local terms energy: -151.550471 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -556.506559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.506559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752922 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.002 local terms energy: -162.201007 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -541.489406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.926144 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.123 local terms energy: -156.039675 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -533.088115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138836 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.327 local terms energy: -149.369679 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -42.207 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: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -514.009134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.009134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.391709 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.576 local terms energy: -143.717211 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -513.871084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.871084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.546740 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.002 local terms energy: -137.180846 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -518.502043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.837257 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.006 local terms energy: -141.791115 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -499.882279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.955823 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.003 local terms energy: -144.531533 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -44.598 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: 177 Temperature: 1.350000 Total energy: -435.521460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.521460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.134164 (E_RNA) where: Base-Base interactions energy: -308.917 where: short stacking energy: -117.519 Base-Backbone interact. energy: 3.576 local terms energy: -134.793325 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -565.786474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307378 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.242 local terms energy: -163.696860 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.771 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -567.842320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.842320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903276 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.587 local terms energy: -159.517641 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -541.102033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.102033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331916 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.245 local terms energy: -152.692128 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -549.260147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.260147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373751 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.011 local terms energy: -154.259640 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -49.241 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -529.046301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009169 (E_RNA) where: Base-Base interactions energy: -385.974 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.001 local terms energy: -145.325833 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -533.187202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.187202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.471216 (E_RNA) where: Base-Base interactions energy: -386.059 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.069 local terms energy: -147.540961 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -516.793142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.793142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.129870 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.007 local terms energy: -145.290561 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -45.159 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -520.809176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.809176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120480 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.046 local terms energy: -135.830344 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -498.456828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.456828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.551840 (E_RNA) where: Base-Base interactions energy: -367.094 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.046 local terms energy: -131.412309 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -39.603 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -433.146741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.146741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.286307 (E_RNA) where: Base-Base interactions energy: -306.267 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.065 local terms energy: -130.954044 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -570.995583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.995583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133078 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.004 local terms energy: -160.281932 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -49.725 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -564.898071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.898071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174094 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.001 local terms energy: -163.120401 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -546.424160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.424160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700019 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.120 local terms energy: -153.289874 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -545.210175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305436 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.000 local terms energy: -163.602068 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.062 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: 179 Temperature: 1.100000 Total energy: -535.263358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.263358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.343854 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.847 local terms energy: -147.025507 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -523.750759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.974637 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.001 local terms energy: -141.968427 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.268 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -521.869193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.510928 (E_RNA) where: Base-Base interactions energy: -381.538 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.001 local terms energy: -141.906958 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -504.505357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.505357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.704448 (E_RNA) where: Base-Base interactions energy: -368.897 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.002 local terms energy: -135.806297 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -44.150 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: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -484.577064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.577064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.305186 (E_RNA) where: Base-Base interactions energy: -341.292 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.261 local terms energy: -143.752145 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -431.300865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.300865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.200518 (E_RNA) where: Base-Base interactions energy: -321.723 where: short stacking energy: -103.769 Base-Backbone interact. energy: -0.462 local terms energy: -111.016038 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -571.901723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210438 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.001 local terms energy: -164.600987 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -561.712482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.712482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204165 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.090 local terms energy: -166.185740 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.669 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -552.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.512869 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.252 local terms energy: -153.612629 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -547.112007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.112007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.256548 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.008 local terms energy: -154.161965 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -537.356916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.356916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.225343 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -148.964 Base-Backbone interact. energy: 1.527 local terms energy: -157.511958 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.388 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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -537.611343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.611343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.779997 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.003 local terms energy: -152.465911 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -44.523 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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -520.414881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.414881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.127076 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.286 local terms energy: -147.103046 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -512.389338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.389338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.700454 (E_RNA) where: Base-Base interactions energy: -379.143 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.106 local terms energy: -133.451751 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -43.610 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: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -507.946450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.946450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.199861 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.011 local terms energy: -137.957559 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -44.690 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -428.077983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.077983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.120625 (E_RNA) where: Base-Base interactions energy: -318.340 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.193 local terms energy: -112.587322 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -561.430256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.430256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.647439 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.010 local terms energy: -154.047496 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -553.614436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.614436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062478 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.000 local terms energy: -150.245398 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -46.262 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: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -562.122318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.122318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.270637 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.004 local terms energy: -159.161554 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -52.561 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -556.423791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698294 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.320 local terms energy: -158.996199 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.776 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -529.234823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.234823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.501590 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -145.569 Base-Backbone interact. energy: 0.933 local terms energy: -156.118510 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -47.347 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: 181 Temperature: 1.150000 Total energy: -520.765468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.765468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.161762 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.012 local terms energy: -143.768731 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -527.505209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731345 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.002 local terms energy: -148.015781 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -483.183109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.183109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.485276 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.103 local terms energy: -122.608889 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.973 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -512.831152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.831152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941778 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.655 local terms energy: -140.320448 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -43.930 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -433.837264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.837264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.751698 (E_RNA) where: Base-Base interactions energy: -312.339 where: short stacking energy: -120.545 Base-Backbone interact. energy: 1.956 local terms energy: -124.368278 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -28.375 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -571.871808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891413 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.010 local terms energy: -158.381600 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -556.089296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.089296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.225360 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.000 local terms energy: -157.940760 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -557.314097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.314097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524174 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.011 local terms energy: -157.777476 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -558.476842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772823 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -161.595 Base-Backbone interact. energy: 0.051 local terms energy: -153.634789 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -47.072 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: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -536.818500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.818500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976226 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.628 local terms energy: -146.135191 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -531.344898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.344898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.677537 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.300 local terms energy: -150.692470 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -43.608 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -520.838302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.838302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.538820 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -154.230 Base-Backbone interact. energy: 1.292 local terms energy: -143.526585 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -499.715486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.715486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.510154 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.043 local terms energy: -131.943539 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -41.710 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -509.530694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.530694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.684960 (E_RNA) where: Base-Base interactions energy: -374.344 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.128 local terms energy: -135.213156 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -45.872 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -417.757263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.757263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.236445 (E_RNA) where: Base-Base interactions energy: -308.821 where: short stacking energy: -110.047 Base-Backbone interact. energy: -2.045 local terms energy: -110.370314 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 3.479 (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: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -569.065689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.065689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286861 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.531 local terms energy: -168.172127 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -564.736962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926993 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.002 local terms energy: -168.211077 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -47.348 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: 183 Temperature: 1.000000 Total energy: -547.348936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.348936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.801162 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.004 local terms energy: -153.549421 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.552 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -530.964530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.964530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110554 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -144.569 Base-Backbone interact. energy: -0.429 local terms energy: -147.725528 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -538.680065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.182091 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.085 local terms energy: -153.475793 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -530.154346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.154346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.601262 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.176 local terms energy: -149.182754 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -49.643 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -537.105893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354339 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.003 local terms energy: -150.334617 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -521.329626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.815017 (E_RNA) where: Base-Base interactions energy: -376.207 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.061 local terms energy: -146.210561 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -503.558459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.558459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.702216 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.001 local terms energy: -122.950437 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -439.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.236954 (E_RNA) where: Base-Base interactions energy: -328.338 where: short stacking energy: -123.086 Base-Backbone interact. energy: 2.462 local terms energy: -117.361105 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 3.359 (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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -560.510046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.780705 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.000 local terms energy: -158.316836 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -567.366567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.366567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085850 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.008 local terms energy: -161.771831 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -546.340920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908578 (E_RNA) where: Base-Base interactions energy: -386.242 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.124 local terms energy: -160.542202 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -543.310124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275263 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.042 local terms energy: -157.622547 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -532.283562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.780181 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.001 local terms energy: -138.098623 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -47.730 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: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -533.517055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.517055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.954516 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -147.720 Base-Backbone interact. energy: 0.055 local terms energy: -143.321225 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -45.503 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -520.159185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.159185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.928129 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.003 local terms energy: -142.173731 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -515.991824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.991824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.499177 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.346 local terms energy: -143.201876 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -45.363 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -454.557963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.557963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.529413 (E_RNA) where: Base-Base interactions energy: -339.014 where: short stacking energy: -129.519 Base-Backbone interact. energy: 5.373 local terms energy: -125.924222 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -493.498793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.498793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.853079 (E_RNA) where: Base-Base interactions energy: -368.245 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.413 local terms energy: -125.195230 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -45.356 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -561.635422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662743 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.156 local terms energy: -162.151456 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -567.350134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583807 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.181 local terms energy: -156.311104 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -52.081 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -561.700596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852365 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.047 local terms energy: -154.683852 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -539.735639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.735639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.073502 (E_RNA) where: Base-Base interactions energy: -390.970 where: short stacking energy: -146.879 Base-Backbone interact. energy: 0.302 local terms energy: -149.828445 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -530.744769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.744769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.086233 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.039 local terms energy: -149.727192 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -529.738146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.738146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490144 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.478 local terms energy: -150.115591 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -510.666130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.666130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.841814 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.217 local terms energy: -141.043658 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -43.449 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -508.619428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.619428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.897056 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.599 local terms energy: -133.934521 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -45.633 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -451.362522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.362522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.080090 (E_RNA) where: Base-Base interactions energy: -329.022 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.691 local terms energy: -124.458040 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -505.081740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.081740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969378 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.004 local terms energy: -138.735356 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -45.435 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -567.455405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737987 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.009 local terms energy: -162.461213 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -561.020944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.020944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051037 (E_RNA) where: Base-Base interactions energy: -399.111 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.939726 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -569.943503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.292188 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.003 local terms energy: -165.474618 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -541.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371490 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.551 local terms energy: -155.330818 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -531.263049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.263049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409209 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.294 local terms energy: -146.866248 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -526.920280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.510210 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.034 local terms energy: -148.256751 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -516.986125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.986125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077870 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.004 local terms energy: -129.956220 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -47.029 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -502.933166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.933166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.672935 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.002 local terms energy: -136.154719 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -497.545494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.545494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.827515 (E_RNA) where: Base-Base interactions energy: -361.002 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.001 local terms energy: -136.824043 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -46.181 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -430.217359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.217359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.479478 (E_RNA) where: Base-Base interactions energy: -314.301 where: short stacking energy: -119.230 Base-Backbone interact. energy: 1.952 local terms energy: -123.334654 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -566.469850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590621 (E_RNA) where: Base-Base interactions energy: -405.322 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.578 local terms energy: -160.691188 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -569.577581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.577581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707217 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.041 local terms energy: -169.569049 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -551.636326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.636326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.026461 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.137 local terms energy: -153.587413 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -532.485595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.485595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.857747 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.058 local terms energy: -147.920384 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -539.920850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.982548 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.468 local terms energy: -149.667087 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -538.675632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.675632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.768172 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.048 local terms energy: -145.319659 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -515.583092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.328838 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.006 local terms energy: -138.540639 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -521.400427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.400427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.788841 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.245 local terms energy: -142.526338 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -46.927 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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -501.752065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.752065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159105 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -144.405 Base-Backbone interact. energy: 0.410 local terms energy: -130.418335 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -41.230 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -382.896746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.896746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.933771 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -102.344 Base-Backbone interact. energy: -0.488 local terms energy: -112.080159 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -570.529493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712411 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.500702 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -563.131231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361441 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.000 local terms energy: -157.827002 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -551.929441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.929441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443964 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.002 local terms energy: -158.386792 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -542.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930059 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.123 local terms energy: -150.848150 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -534.604862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.604862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.513905 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.744 local terms energy: -156.342269 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -530.927215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.446056 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.898 local terms energy: -150.786409 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -511.724611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.724611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.238121 (E_RNA) where: Base-Base interactions energy: -371.097 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.002 local terms energy: -141.139376 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -503.655648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.655648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.024779 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.241 local terms energy: -138.902892 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -504.000117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.000117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.899895 (E_RNA) where: Base-Base interactions energy: -364.496 where: short stacking energy: -141.031 Base-Backbone interact. energy: 0.790 local terms energy: -141.194531 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -379.100233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.100233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326812 (E_RNA) where: Base-Base interactions energy: -292.217 where: short stacking energy: -103.696 Base-Backbone interact. energy: 2.981 local terms energy: -94.091599 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -569.125641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193148 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.000 local terms energy: -161.253741 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -569.330079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553287 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.211 local terms energy: -166.157388 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -550.840801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023552 (E_RNA) where: Base-Base interactions energy: -400.036 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.215 local terms energy: -150.772551 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.724 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -533.868757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.032589 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.169 local terms energy: -147.756287 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -546.314732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594743 (E_RNA) where: Base-Base interactions energy: -390.635 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.006 local terms energy: -157.193570 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -524.105148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.105148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408115 (E_RNA) where: Base-Base interactions energy: -375.721 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.001 local terms energy: -148.685526 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -44.387 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -519.985453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.985453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.253713 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.002 local terms energy: -144.473294 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -509.768685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.768685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.211348 (E_RNA) where: Base-Base interactions energy: -374.842 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.074 local terms energy: -135.294570 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -493.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.492554 (E_RNA) where: Base-Base interactions energy: -361.571 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.076 local terms energy: -131.845566 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -402.500436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.500436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.083754 (E_RNA) where: Base-Base interactions energy: -300.511 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.631 local terms energy: -108.941847 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -568.369326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882427 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.005 local terms energy: -168.539506 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -52.956 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -571.540657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752498 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.588 local terms energy: -167.374658 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.280 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -565.220042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560904 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.166 local terms energy: -166.995670 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -48.355 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: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -530.812300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.812300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280331 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.018 local terms energy: -151.889453 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -535.400716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.705413 (E_RNA) where: Base-Base interactions energy: -382.766 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.006 local terms energy: -152.933004 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -519.069534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.069534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.364532 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.125 local terms energy: -147.808961 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -515.673022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.673022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.307625 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.002 local terms energy: -141.568581 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -43.526 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -525.087617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.087617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.341340 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.010 local terms energy: -147.439907 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -47.647 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: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -521.153100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.153100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.559170 (E_RNA) where: Base-Base interactions energy: -382.280 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.599 local terms energy: -139.116387 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -399.324108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.324108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.384201 (E_RNA) where: Base-Base interactions energy: -310.989 where: short stacking energy: -121.459 Base-Backbone interact. energy: -0.263 local terms energy: -96.132184 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 8.060 (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: 191 Temperature: 0.900000 Total energy: -570.497245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816010 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.408 local terms energy: -162.629399 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -571.082485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.325907 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.247 local terms energy: -161.733737 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.130 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: 191 Temperature: 1.000000 Total energy: -553.442219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725193 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.009 local terms energy: -159.818987 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -45.924 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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -545.322937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.524964 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.006 local terms energy: -153.071364 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -45.352 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -535.697927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.697927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995372 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.001 local terms energy: -144.755469 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -506.975122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122102 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.149 local terms energy: -133.287478 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -520.837879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.837879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085819 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.011 local terms energy: -137.440826 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -524.654346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.654346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.255150 (E_RNA) where: Base-Base interactions energy: -378.892 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.014 local terms energy: -146.348922 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -44.922 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: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -507.173841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.173841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237956 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.003 local terms energy: -133.746911 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -384.724186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.724186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.556713 (E_RNA) where: Base-Base interactions energy: -274.901 where: short stacking energy: -105.147 Base-Backbone interact. energy: -0.974 local terms energy: -114.681229 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -570.450281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813671 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.004 local terms energy: -167.633234 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.658 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -563.560517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.560517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947710 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.005 local terms energy: -161.844825 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.241 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -556.613061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785999 (E_RNA) where: Base-Base interactions energy: -404.596 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.042 local terms energy: -152.147248 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.065 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: 192 Temperature: 1.050000 Total energy: -551.700720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.700720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.226012 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.001 local terms energy: -160.016041 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -533.566409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.566409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.727947 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.166 local terms energy: -136.191961 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.510 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -504.426226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.930412 (E_RNA) where: Base-Base interactions energy: -361.792 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.017 local terms energy: -143.121343 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -525.039798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.039798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145873 (E_RNA) where: Base-Base interactions energy: -381.876 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.501 local terms energy: -142.768533 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -44.783 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -509.813988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.813988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.144055 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.800 local terms energy: -135.570276 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -499.546968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.546968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.691488 (E_RNA) where: Base-Base interactions energy: -359.035 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.125 local terms energy: -140.531158 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -38.834 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -372.236445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.236445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.448802 (E_RNA) where: Base-Base interactions energy: -270.035 where: short stacking energy: -100.025 Base-Backbone interact. energy: 1.021 local terms energy: -113.434161 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 10.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -573.794115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811152 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -159.884 Base-Backbone interact. energy: 2.768 local terms energy: -164.649709 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -570.590876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.590876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921312 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.000 local terms energy: -165.085309 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -559.643227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.643227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039344 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.004 local terms energy: -148.567684 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -549.668255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.668255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841570 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.004 local terms energy: -158.952012 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -539.408531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.236897 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.099 local terms energy: -157.810805 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -527.456318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111584 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.003 local terms energy: -149.165959 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -493.309236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.309236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.567067 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.307 local terms energy: -121.547219 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -496.415426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.415426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478558 (E_RNA) where: Base-Base interactions energy: -363.039 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.133 local terms energy: -134.359824 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -492.654539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.703645 (E_RNA) where: Base-Base interactions energy: -368.039 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.003 local terms energy: -127.252914 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -383.785482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.785482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.419978 (E_RNA) where: Base-Base interactions energy: -295.558 where: short stacking energy: -111.978 Base-Backbone interact. energy: -1.237 local terms energy: -97.625310 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -572.793843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062880 (E_RNA) where: Base-Base interactions energy: -405.999 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.014 local terms energy: -167.049896 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -557.490730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.490730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.719715 (E_RNA) where: Base-Base interactions energy: -395.136 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.281 local terms energy: -162.302130 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -560.319948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617729 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.131 local terms energy: -165.274020 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.080 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -548.538670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010749 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.129 local terms energy: -148.061162 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -47.169 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: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -543.017607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.700850 (E_RNA) where: Base-Base interactions energy: -387.972 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.728221 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -541.671768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.671768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204397 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.004 local terms energy: -149.930994 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -46.178 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -506.979297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.979297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.277543 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.141 local terms energy: -131.169021 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -503.557774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.557774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956909 (E_RNA) where: Base-Base interactions energy: -372.152 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.400 local terms energy: -131.404571 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -42.120 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: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -491.879947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.879947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.496800 (E_RNA) where: Base-Base interactions energy: -366.577 where: short stacking energy: -137.267 Base-Backbone interact. energy: 0.286 local terms energy: -126.206484 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -431.314519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.314519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.121269 (E_RNA) where: Base-Base interactions energy: -324.278 where: short stacking energy: -121.567 Base-Backbone interact. energy: 0.435 local terms energy: -109.278430 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. 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: -573.331740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.645710 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.640 local terms energy: -165.844268 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -565.650767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981668 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.210 local terms energy: -160.522744 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -552.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.720435 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.125 local terms energy: -159.417926 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -562.802341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150311 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.048 local terms energy: -156.948195 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -539.010018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.010018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.580482 (E_RNA) where: Base-Base interactions energy: -392.261 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.141 local terms energy: -147.179316 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.074 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -536.506428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.506428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.065425 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.211 local terms energy: -160.936063 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -521.011743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.011743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.657596 (E_RNA) where: Base-Base interactions energy: -370.152 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.004 local terms energy: -151.927592 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -497.401402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.401402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.013630 (E_RNA) where: Base-Base interactions energy: -361.373 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.042 local terms energy: -138.395901 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -508.297605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.297605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766913 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.290 local terms energy: -145.650021 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -448.018621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.018621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.582316 (E_RNA) where: Base-Base interactions energy: -332.049 where: short stacking energy: -127.168 Base-Backbone interact. energy: -1.591 local terms energy: -116.942322 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 2.564 (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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -569.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887919 (E_RNA) where: Base-Base interactions energy: -402.397 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.001 local terms energy: -167.490192 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -559.993075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220272 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.014 local terms energy: -160.416263 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.348 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -560.726313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.726313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.990625 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.001 local terms energy: -164.834508 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.977 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -543.739211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.739211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379271 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.002 local terms energy: -154.214409 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.248 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -543.537898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973906 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -156.569 Base-Backbone interact. energy: 0.002 local terms energy: -149.232989 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.691 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: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -541.589914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.589914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937406 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.003 local terms energy: -148.977213 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -49.006 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -509.073717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.073717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.931481 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.005 local terms energy: -146.910482 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -45.337 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -493.567236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.567236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.229233 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -139.838 Base-Backbone interact. energy: 0.571 local terms energy: -133.437148 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -451.612032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.612032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.503257 (E_RNA) where: Base-Base interactions energy: -342.497 where: short stacking energy: -131.265 Base-Backbone interact. energy: 0.499 local terms energy: -112.505439 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -497.043991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.043991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.458911 (E_RNA) where: Base-Base interactions energy: -376.113 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.017 local terms energy: -121.328801 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -45.299 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: 197 Temperature: 0.900000 Total energy: -574.326589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578329 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.016 local terms energy: -162.891325 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -566.021839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.021839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.254451 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.007 local terms energy: -159.566194 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.212 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: 197 Temperature: 1.000000 Total energy: -552.912833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059730 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.051 local terms energy: -163.193548 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -552.480449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.480449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.834551 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.003 local terms energy: -155.274108 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -534.680088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.680088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158780 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -152.464 Base-Backbone interact. energy: 0.666 local terms energy: -151.933378 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -519.251545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.251545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484244 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.156 local terms energy: -147.159633 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.196 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -527.888953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.888953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.134795 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.173 local terms energy: -138.176479 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -45.019 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: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -502.127916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.127916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414103 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.030 local terms energy: -126.599647 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -459.893175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.893175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.650832 (E_RNA) where: Base-Base interactions energy: -333.357 where: short stacking energy: -127.479 Base-Backbone interact. energy: 3.104 local terms energy: -133.397461 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -498.097081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.097081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821906 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.030 local terms energy: -126.924391 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -45.360 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -565.115867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.115867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.500420 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.002 local terms energy: -157.240030 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -47.856 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -561.116531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567043 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.018 local terms energy: -159.917031 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -554.397878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583857 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.008 local terms energy: -158.190333 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -541.714984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.714984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.127644 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.292 local terms energy: -154.258956 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -530.221263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537661 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.263 local terms energy: -150.470985 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.730 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: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -535.334648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594890 (E_RNA) where: Base-Base interactions energy: -381.478 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.004 local terms energy: -154.379919 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -503.709754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.709754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.132075 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.594 local terms energy: -135.257947 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -497.668809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.936470 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.116 local terms energy: -130.531633 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -41.775 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -507.255545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.255545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.609482 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.001 local terms energy: -125.661555 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -42.428 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -447.993774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.993774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.356170 (E_RNA) where: Base-Base interactions energy: -332.213 where: short stacking energy: -118.483 Base-Backbone interact. energy: 1.172 local terms energy: -119.138160 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -574.395610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632999 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.251 local terms energy: -174.358762 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -50.314 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -559.939899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.939899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024555 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.002 local terms energy: -157.084816 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -554.233979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.233979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.499373 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.045 local terms energy: -150.750276 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -546.278929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.278929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.562477 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.009 local terms energy: -148.631662 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -543.824105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.246542 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -144.632 Base-Backbone interact. energy: -0.000 local terms energy: -159.547445 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -518.550130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.550130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880204 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.041 local terms energy: -135.664465 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -537.243312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.685793 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.164 local terms energy: -160.235562 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -501.519067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.519067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.106186 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.001 local terms energy: -132.352779 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -488.722608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.722608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.791395 (E_RNA) where: Base-Base interactions energy: -355.582 where: short stacking energy: -139.210 Base-Backbone interact. energy: -0.005 local terms energy: -134.203608 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -438.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.477341 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -120.999 Base-Backbone interact. energy: 0.916 local terms energy: -108.072799 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -565.781863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.005342 (E_RNA) where: Base-Base interactions energy: -402.987 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.001 local terms energy: -163.016823 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.148 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -573.839076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076982 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.000 local terms energy: -170.404690 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -553.295389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.295389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716550 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.007 local terms energy: -159.070183 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -544.904999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.306567 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.005 local terms energy: -157.315849 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -531.129435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.129435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.338435 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -143.910 Base-Backbone interact. energy: 1.276 local terms energy: -147.455638 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -534.302090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.575459 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.124 local terms energy: -144.254730 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -532.891537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.891537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.500051 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.291 local terms energy: -150.605069 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -520.576076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.496578 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -142.120 Base-Backbone interact. energy: 0.123 local terms energy: -163.301516 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.569 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: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -498.261198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.261198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.764316 (E_RNA) where: Base-Base interactions energy: -360.444 where: short stacking energy: -134.504 Base-Backbone interact. energy: 2.679 local terms energy: -140.998905 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -45.383 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -416.992732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.992732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.244852 (E_RNA) where: Base-Base interactions energy: -306.798 where: short stacking energy: -107.413 Base-Backbone interact. energy: -0.024 local terms energy: -114.893092 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -579.539847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616144 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.075 local terms energy: -170.294128 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -563.096001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268792 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.001 local terms energy: -157.309128 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.028 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -547.900146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.900146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.484729 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.002 local terms energy: -158.107004 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -44.721 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -538.149463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.149463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.635636 (E_RNA) where: Base-Base interactions energy: -385.926 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.018 local terms energy: -152.691261 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -47.700 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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -537.450531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.450531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.932891 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.001 local terms energy: -153.197972 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.628 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -525.734410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.734410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.193632 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.401 local terms energy: -145.537179 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.397 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: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -530.826640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.826640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.169229 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.589 local terms energy: -145.790520 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -512.166121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567503 (E_RNA) where: Base-Base interactions energy: -375.022 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.053 local terms energy: -137.644302 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -515.615476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.615476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.922779 (E_RNA) where: Base-Base interactions energy: -380.960 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.098 local terms energy: -137.477722 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -448.732825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.732825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.817065 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -118.380 Base-Backbone interact. energy: -1.103 local terms energy: -125.429394 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -568.152674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540656 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.242 local terms energy: -165.484128 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.823 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -568.398346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540440 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.002 local terms energy: -159.576223 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -556.493675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.741364 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.309 local terms energy: -155.479281 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -47.782 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -530.752151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.752151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.877145 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.003 local terms energy: -142.403292 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -535.856057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.956270 (E_RNA) where: Base-Base interactions energy: -381.013 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.957 local terms energy: -153.987901 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -536.340894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.862697 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.289 local terms energy: -151.531817 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.686 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -512.012026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.012026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486606 (E_RNA) where: Base-Base interactions energy: -371.080 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.615 local terms energy: -141.637450 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -495.999059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.999059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.393460 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.184 local terms energy: -137.885437 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -437.607113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.607113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.269950 (E_RNA) where: Base-Base interactions energy: -320.709 where: short stacking energy: -120.650 Base-Backbone interact. energy: 0.091 local terms energy: -119.651558 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 2.663 (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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -495.617245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.130644 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.017 local terms energy: -127.183515 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -557.582699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.582699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.233093 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.004 local terms energy: -160.045861 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.511 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -554.294126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787623 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.175 local terms energy: -153.584553 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -549.591418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687149 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.006 local terms energy: -153.198167 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -545.018045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.018045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.399390 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.057 local terms energy: -148.005042 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -527.434820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.006825 (E_RNA) where: Base-Base interactions energy: -383.827 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.083 local terms energy: -145.331928 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -520.217777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.217777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.486641 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.002 local terms energy: -141.618361 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -504.377879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.377879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477863 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.638 local terms energy: -127.490679 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -505.526815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.526815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439031 (E_RNA) where: Base-Base interactions energy: -358.995 where: short stacking energy: -133.490 Base-Backbone interact. energy: -0.679 local terms energy: -146.765054 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -439.851343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.851343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.036420 (E_RNA) where: Base-Base interactions energy: -331.597 where: short stacking energy: -116.990 Base-Backbone interact. energy: 1.301 local terms energy: -110.740217 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -33.121 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -490.342350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.342350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.885324 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.422 local terms energy: -135.056324 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -564.190625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470001 (E_RNA) where: Base-Base interactions energy: -402.697 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.005 local terms energy: -161.768026 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.157 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -564.872032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.915418 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.001 local terms energy: -160.503890 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -552.461813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.589057 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.003 local terms energy: -149.240977 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -47.917 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: 204 Temperature: 1.050000 Total energy: -545.138206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.694883 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.176 local terms energy: -157.987024 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.999 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -536.080678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.080678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402358 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.088 local terms energy: -144.679135 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -528.754348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.754348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.880651 (E_RNA) where: Base-Base interactions energy: -381.891 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.631 local terms energy: -147.619757 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -524.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198259 (E_RNA) where: Base-Base interactions energy: -386.096 where: short stacking energy: -151.285 Base-Backbone interact. energy: 0.374 local terms energy: -138.476119 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -501.606800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.606800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351258 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.171 local terms energy: -125.552383 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -44.396 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -499.430136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.430136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942196 (E_RNA) where: Base-Base interactions energy: -365.869 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.001 local terms energy: -134.083215 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.512 (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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -425.700518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.700518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.933528 (E_RNA) where: Base-Base interactions energy: -305.428 where: short stacking energy: -109.337 Base-Backbone interact. energy: -0.713 local terms energy: -124.791866 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -557.327504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.327504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.376046 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.016 local terms energy: -153.848591 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -549.027510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.090485 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.003 local terms energy: -155.968020 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -560.924770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198707 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.000 local terms energy: -158.496449 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.360 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -538.384166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793576 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.054 local terms energy: -148.179996 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -535.104340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.104340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.543058 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.358 local terms energy: -150.999047 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -511.780938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.780938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.424174 (E_RNA) where: Base-Base interactions energy: -367.450 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.723 local terms energy: -144.250923 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -500.595216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.595216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.004556 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.003 local terms energy: -142.890428 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -524.487982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.487982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648505 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.001 local terms energy: -141.305273 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -500.721987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.721987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.287606 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.013 local terms energy: -142.317760 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -43.596 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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -431.161736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.161736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.869342 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -119.076 Base-Backbone interact. energy: 0.419 local terms energy: -121.361162 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -570.593487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147560 (E_RNA) where: Base-Base interactions energy: -402.196 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.002 local terms energy: -168.950399 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -568.100387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137397 (E_RNA) where: Base-Base interactions energy: -406.684 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.003 local terms energy: -162.834122 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -542.191216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.191216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331623 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.004 local terms energy: -152.871365 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.298 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: 206 Temperature: 1.050000 Total energy: -542.146838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.146838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449868 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.062 local terms energy: -147.431529 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -45.828 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -538.246514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.246514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.577278 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.046 local terms energy: -150.244029 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -527.423597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.423597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.563280 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.144 local terms energy: -145.695034 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -43.660 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -518.845651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.845651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.301666 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.063 local terms energy: -146.130249 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -525.717636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.717636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.821065 (E_RNA) where: Base-Base interactions energy: -379.168 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.007 local terms energy: -146.646280 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -494.456265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.456265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.004552 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.084 local terms energy: -133.226144 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -44.409 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -419.716139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.239734 (E_RNA) where: Base-Base interactions energy: -308.369 where: short stacking energy: -108.272 Base-Backbone interact. energy: 0.714 local terms energy: -117.584957 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -568.592129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.062851 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.002 local terms energy: -165.335969 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.517 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: 207 Temperature: 0.950000 Total energy: -557.803198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.918424 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.074 local terms energy: -149.006544 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -554.663056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913172 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.001 local terms energy: -155.491551 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -547.932888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.932888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257188 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.005 local terms energy: -153.221790 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -519.440471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.762691 (E_RNA) where: Base-Base interactions energy: -373.702 where: short stacking energy: -143.494 Base-Backbone interact. energy: -0.075 local terms energy: -145.985663 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -41.778 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -532.369258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.740418 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.000 local terms energy: -150.831740 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -526.962001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.546272 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -146.612 Base-Backbone interact. energy: 0.807 local terms energy: -148.078546 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -520.968935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.195578 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.741 local terms energy: -141.610072 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -44.915 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -521.585405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.585405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.013083 (E_RNA) where: Base-Base interactions energy: -375.384 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.042 local terms energy: -146.586914 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -45.879 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -393.836818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.836818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.986583 (E_RNA) where: Base-Base interactions energy: -274.533 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.468 local terms energy: -121.984932 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -568.273403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.461665 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.001 local terms energy: -167.107432 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -562.422505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803572 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.701 local terms energy: -162.147177 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.125 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -551.268009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517447 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.009 local terms energy: -152.774161 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -44.013 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -536.095392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.095392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.657168 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.001 local terms energy: -154.292795 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -533.798791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.798791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.984082 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.617 local terms energy: -134.780595 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -49.770 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: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -522.372254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.372254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.627521 (E_RNA) where: Base-Base interactions energy: -381.877 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.010 local terms energy: -140.740726 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -44.388 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: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -519.598129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.598129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.837926 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -145.276 Base-Backbone interact. energy: 0.740 local terms energy: -138.760549 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -514.473600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.125534 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.087 local terms energy: -139.562912 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -499.834868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.417409 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.090 local terms energy: -137.891173 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -379.206860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.206860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.769394 (E_RNA) where: Base-Base interactions energy: -274.869 where: short stacking energy: -100.184 Base-Backbone interact. energy: 0.129 local terms energy: -110.029211 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 5.563 (S_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: 209 Temperature: 0.900000 Total energy: -561.497449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786670 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.242 local terms energy: -159.271401 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.560 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -564.267022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.317963 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -162.309 Base-Backbone interact. energy: 0.284 local terms energy: -158.204558 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.679 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -557.072951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234521 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.016 local terms energy: -155.804439 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.304 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -525.846595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.846595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.201535 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.116 local terms energy: -145.114478 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -533.531541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.531541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891059 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.276 local terms energy: -144.526513 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -534.809534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.219803 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.158 local terms energy: -147.942629 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -514.824077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.824077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.664111 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.039 local terms energy: -143.255450 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -512.618728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.618728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305069 (E_RNA) where: Base-Base interactions energy: -377.239 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.004 local terms energy: -137.651304 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -496.132524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.132524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.058013 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.805 local terms energy: -123.009879 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -40.662 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -417.679462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.679462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.704991 (E_RNA) where: Base-Base interactions energy: -308.451 where: short stacking energy: -117.767 Base-Backbone interact. energy: -0.161 local terms energy: -114.093169 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -29.621 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -574.590118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.590118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630587 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.002 local terms energy: -162.762161 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -573.606139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225640 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.309 local terms energy: -162.463660 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -556.740514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.742034 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.048 local terms energy: -160.239995 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -528.582943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.582943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.706638 (E_RNA) where: Base-Base interactions energy: -381.872 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.104 local terms energy: -147.339233 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -534.669767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.669767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915307 (E_RNA) where: Base-Base interactions energy: -383.516 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.003 local terms energy: -151.396293 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -520.150919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.150919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.428696 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.181 local terms energy: -131.013408 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -517.054420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.054420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705489 (E_RNA) where: Base-Base interactions energy: -364.780 where: short stacking energy: -140.356 Base-Backbone interact. energy: -0.002 local terms energy: -153.011836 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.651 (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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -510.191473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.756538 (E_RNA) where: Base-Base interactions energy: -367.374 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.006 local terms energy: -143.376270 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -505.503151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.503151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.714044 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.009 local terms energy: -130.435051 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -43.779 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -424.196890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.196890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.917513 (E_RNA) where: Base-Base interactions energy: -312.867 where: short stacking energy: -108.901 Base-Backbone interact. energy: 5.161 local terms energy: -118.211511 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -32.895 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -565.738525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957364 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.003 local terms energy: -158.207655 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -554.709693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790844 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.001 local terms energy: -152.788302 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -46.291 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -542.136822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.136822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378367 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.157 local terms energy: -159.330071 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -46.980 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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -549.818495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997775 (E_RNA) where: Base-Base interactions energy: -390.789 where: short stacking energy: -155.474 Base-Backbone interact. energy: 0.761 local terms energy: -159.969972 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.089 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -524.188390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.188390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408917 (E_RNA) where: Base-Base interactions energy: -385.222 where: short stacking energy: -146.685 Base-Backbone interact. energy: 0.180 local terms energy: -139.780150 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -512.971461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.971461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994424 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.142 local terms energy: -135.519979 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -515.364593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.364593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.477188 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.226 local terms energy: -128.390490 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -46.405 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: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -498.232848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.008163 (E_RNA) where: Base-Base interactions energy: -359.330 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.122 local terms energy: -139.555959 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -39.748 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -498.765833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.765833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.377338 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -127.302 Base-Backbone interact. energy: -0.694 local terms energy: -143.576376 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -430.468367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.468367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.176620 (E_RNA) where: Base-Base interactions energy: -324.751 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.285 local terms energy: -106.140201 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -33.168 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -579.483585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692545 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.295 local terms energy: -164.224739 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.144 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -556.884545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.985982 (E_RNA) where: Base-Base interactions energy: -393.874 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.621 local terms energy: -162.490401 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -547.588880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678315 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.008 local terms energy: -145.234099 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -535.454251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.454251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826216 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.809 local terms energy: -145.122122 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.190 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -512.088440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512992 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.047 local terms energy: -130.067963 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -48.215 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -520.728508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.728508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.079857 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.016 local terms energy: -138.813844 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -44.895 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: 212 Temperature: 1.200000 Total energy: -505.897672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.897672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077987 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.171 local terms energy: -125.052034 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -515.863598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.863598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478093 (E_RNA) where: Base-Base interactions energy: -371.246 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.070 local terms energy: -145.162250 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -46.755 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -467.350280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.350280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.804886 (E_RNA) where: Base-Base interactions energy: -339.805 where: short stacking energy: -122.176 Base-Backbone interact. energy: -0.175 local terms energy: -128.825112 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -504.939361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.939361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.016871 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.004 local terms energy: -139.050719 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -568.054809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.209838 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.035 local terms energy: -165.293166 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -567.879316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.879316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013700 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.042 local terms energy: -165.216757 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -561.484736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.484736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641831 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.021 local terms energy: -156.716894 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.276 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: 213 Temperature: 1.050000 Total energy: -529.611276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.611276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.140782 (E_RNA) where: Base-Base interactions energy: -376.076 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.004 local terms energy: -154.060898 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -45.202 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -516.780767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.934310 (E_RNA) where: Base-Base interactions energy: -381.036 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.055 local terms energy: -136.724443 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -528.159979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.159979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.288979 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.125 local terms energy: -140.038411 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -48.091 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -510.915051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.915051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.194614 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.150 local terms energy: -128.414113 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -42.519 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -457.699430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.699430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.328673 (E_RNA) where: Base-Base interactions energy: -344.707 where: short stacking energy: -133.908 Base-Backbone interact. energy: 0.522 local terms energy: -119.143786 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 5.629 (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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -491.024897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.024897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833457 (E_RNA) where: Base-Base interactions energy: -368.583 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.301 local terms energy: -122.949568 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -40.807 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -496.944451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.944451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.260879 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.018 local terms energy: -137.241959 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -41.643 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -576.947296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105802 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.240 local terms energy: -163.365693 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -554.727380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.181066 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.001 local terms energy: -167.654969 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -561.308038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.468616 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.023 local terms energy: -163.045220 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.526 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -545.126512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.126512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502141 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.079 local terms energy: -160.664959 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.014 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -531.787358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.237842 (E_RNA) where: Base-Base interactions energy: -383.436 where: short stacking energy: -146.899 Base-Backbone interact. energy: 0.137 local terms energy: -148.938318 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -45.496 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -511.317963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.317963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.650728 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -136.636 Base-Backbone interact. energy: -0.111 local terms energy: -141.683427 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -39.414 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -502.345610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.345610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.603769 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.017 local terms energy: -130.534244 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -441.343733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.625251 (E_RNA) where: Base-Base interactions energy: -335.687 where: short stacking energy: -123.245 Base-Backbone interact. energy: 0.307 local terms energy: -106.245318 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -509.040932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.040932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.296338 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.010 local terms energy: -145.105175 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -46.091 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -495.059710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.059710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.475113 (E_RNA) where: Base-Base interactions energy: -352.432 where: short stacking energy: -133.508 Base-Backbone interact. energy: -0.044 local terms energy: -144.200080 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -565.856694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.856694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.065451 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.007 local terms energy: -168.512411 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -48.427 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: 215 Temperature: 0.950000 Total energy: -547.645917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.645917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.867106 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.323 local terms energy: -154.312864 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.962 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -567.454144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469750 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.050 local terms energy: -163.890451 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.077 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -551.654774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.654774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.992603 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.212 local terms energy: -155.774449 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -554.388140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.388140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684189 (E_RNA) where: Base-Base interactions energy: -396.434 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.008 local terms energy: -158.242182 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -513.610337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.879570 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.755 local terms energy: -134.146602 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.269 (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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -511.770729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.770729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.365779 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.486 local terms energy: -140.615108 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -509.590198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.043404 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.977 local terms energy: -142.691549 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -45.283 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -449.889894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.889894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149765 (E_RNA) where: Base-Base interactions energy: -333.296 where: short stacking energy: -127.596 Base-Backbone interact. energy: 2.422 local terms energy: -125.276208 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -492.257549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.257549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590165 (E_RNA) where: Base-Base interactions energy: -354.143 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.040 local terms energy: -138.484141 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -584.547246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632383 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.370 local terms energy: -169.935979 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.439 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -556.499155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828863 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.008 local terms energy: -161.194485 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -557.969729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.266171 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.581 local terms energy: -158.631515 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -551.852000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.852000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.976651 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.009 local terms energy: -156.262384 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -520.302689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.302689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.430936 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.004 local terms energy: -136.333250 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -527.279522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.279522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830790 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.001 local terms energy: -153.865482 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -47.777 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -531.821127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.821127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.279288 (E_RNA) where: Base-Base interactions energy: -389.281 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.014 local terms energy: -142.984561 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -44.456 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -501.023207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.023207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.317959 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.117 local terms energy: -141.548327 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -44.952 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -491.043090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.043090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.286238 (E_RNA) where: Base-Base interactions energy: -355.513 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.011 local terms energy: -135.761852 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -40.607 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -430.532547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.532547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.296169 (E_RNA) where: Base-Base interactions energy: -307.831 where: short stacking energy: -115.272 Base-Backbone interact. energy: -1.293 local terms energy: -124.172359 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -573.663560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783068 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.000 local terms energy: -168.027080 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.664 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: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -547.407824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.407824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.731071 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.005 local terms energy: -148.916182 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -546.929820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.929820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086894 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.579 local terms energy: -145.819513 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -539.571356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.571356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800691 (E_RNA) where: Base-Base interactions energy: -379.833 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.078 local terms energy: -159.889812 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.946 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -522.490571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.760489 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.270 local terms energy: -145.489607 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -532.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.857939 (E_RNA) where: Base-Base interactions energy: -384.396 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.066 local terms energy: -148.395864 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -514.123282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.123282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.322872 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.579 local terms energy: -142.998343 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -43.315 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -520.494738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.494738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.075111 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.413 local terms energy: -150.599768 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -490.574676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.574676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.573660 (E_RNA) where: Base-Base interactions energy: -358.673 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.422 local terms energy: -132.478548 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -42.865 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -442.050345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.050345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.205647 (E_RNA) where: Base-Base interactions energy: -320.017 where: short stacking energy: -122.435 Base-Backbone interact. energy: 0.904 local terms energy: -125.092867 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -566.594813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756734 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.005 local terms energy: -164.522547 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -47.355 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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -567.788102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.022453 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.002 local terms energy: -159.171846 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -49.236 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -555.850301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.850301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.971402 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.046 local terms energy: -158.599891 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.542 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -549.662098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688413 (E_RNA) where: Base-Base interactions energy: -388.664 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.305 local terms energy: -160.719179 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -534.558788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.558788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753705 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -152.878 Base-Backbone interact. energy: 1.308 local terms energy: -142.405894 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -520.086952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.086952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.510902 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.033 local terms energy: -137.092897 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -522.803755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.803755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.970434 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.616 local terms energy: -132.248643 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -504.960378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.960378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.382660 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.722 local terms energy: -143.568114 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -496.106700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.106700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496990 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.035 local terms energy: -129.659034 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -42.953 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -443.492980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.492980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964771 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -125.224 Base-Backbone interact. energy: 0.185 local terms energy: -110.767413 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -34.488 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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -567.878195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.878195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057334 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.042 local terms energy: -162.425003 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.054 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: 219 Temperature: 0.950000 Total energy: -555.030047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.030047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148451 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.056 local terms energy: -159.659793 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -546.855719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.855719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003728 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.010 local terms energy: -152.463330 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.763 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -536.385260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.385260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489625 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.001 local terms energy: -150.600861 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -531.742511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.215480 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.012 local terms energy: -137.982116 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -44.427 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -518.350284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.350284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.098392 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -145.126 Base-Backbone interact. energy: -0.002 local terms energy: -140.109595 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -42.338 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -511.167922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395848 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.156 local terms energy: -139.452273 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -524.211562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.211562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.900631 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.001 local terms energy: -149.205273 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -482.579951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.579951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.400313 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -131.344 Base-Backbone interact. energy: -0.005 local terms energy: -130.897386 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -429.099966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.099966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.752698 (E_RNA) where: Base-Base interactions energy: -319.109 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.463 local terms energy: -111.181222 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -576.398820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614676 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.041 local terms energy: -168.353426 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -560.184193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.268571 (E_RNA) where: Base-Base interactions energy: -407.650 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.007 local terms energy: -152.612449 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.463 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: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -552.151347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214413 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.026 local terms energy: -145.994951 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -536.758270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.758270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963765 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.001 local terms energy: -152.345719 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -538.382658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.382658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.775761 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.471 local terms energy: -146.183739 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -44.901 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -529.061960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.061960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374392 (E_RNA) where: Base-Base interactions energy: -384.528 where: short stacking energy: -148.697 Base-Backbone interact. energy: -0.003 local terms energy: -144.843517 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -46.515 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -518.769146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.769146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.770922 (E_RNA) where: Base-Base interactions energy: -372.447 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.245 local terms energy: -147.762567 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -513.033751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.033751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826432 (E_RNA) where: Base-Base interactions energy: -375.426 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.766 local terms energy: -137.634799 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -451.563718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.563718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.177291 (E_RNA) where: Base-Base interactions energy: -336.339 where: short stacking energy: -126.993 Base-Backbone interact. energy: -0.699 local terms energy: -116.138918 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 1.614 (S_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: 220 Temperature: 1.350000 Total energy: -487.268709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.268709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.914823 (E_RNA) where: Base-Base interactions energy: -354.746 where: short stacking energy: -129.347 Base-Backbone interact. energy: 0.436 local terms energy: -133.604112 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -39.221 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -569.334430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496304 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.001 local terms energy: -159.050197 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.748 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -556.803694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.803694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.040849 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.000 local terms energy: -157.706808 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -47.828 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: 221 Temperature: 1.000000 Total energy: -554.392606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.392606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586730 (E_RNA) where: Base-Base interactions energy: -398.606 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.006 local terms energy: -155.974716 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -544.689300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.111370 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.041 local terms energy: -146.097719 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.218 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: 221 Temperature: 1.100000 Total energy: -527.260601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.524268 (E_RNA) where: Base-Base interactions energy: -390.200 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.002 local terms energy: -137.321983 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.923 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -524.997600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.997600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621503 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.016 local terms energy: -145.412088 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -505.872072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.872072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018785 (E_RNA) where: Base-Base interactions energy: -371.745 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.004 local terms energy: -134.750893 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -515.908989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.908989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139627 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.004 local terms energy: -136.258191 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -419.419354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.419354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.706764 (E_RNA) where: Base-Base interactions energy: -300.015 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.121 local terms energy: -120.570192 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -493.181127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.181127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.691120 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.025 local terms energy: -130.158187 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -556.644870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832456 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.143 local terms energy: -156.631150 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -557.026226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783726 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.007 local terms energy: -163.432179 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -45.279 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -555.681902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836759 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.105 local terms energy: -156.825572 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -551.843813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.843813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.210669 (E_RNA) where: Base-Base interactions energy: -400.149 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.014 local terms energy: -152.048524 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.053 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -536.183740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.183740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.404757 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.050 local terms energy: -154.765920 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -524.016827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.138677 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.163 local terms energy: -142.960685 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -521.327879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.327879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477758 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.014 local terms energy: -142.106706 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -45.472 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -504.306718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.563942 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.340 local terms energy: -120.649589 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -43.924 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -501.561000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.561000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.716343 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.086 local terms energy: -130.774010 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -433.352251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.352251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.221362 (E_RNA) where: Base-Base interactions energy: -320.723 where: short stacking energy: -123.734 Base-Backbone interact. energy: 2.522 local terms energy: -119.020494 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -570.282609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619469 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.003 local terms energy: -161.716549 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -563.321609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.860473 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.159 local terms energy: -171.296617 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -557.291927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898052 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.016 local terms energy: -168.711279 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.419 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -548.843883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.001644 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.002 local terms energy: -157.206885 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -524.517541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.517541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394940 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.014 local terms energy: -135.182234 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -45.055 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -527.781806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.781806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.071191 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.730 local terms energy: -145.722521 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -46.683 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -514.884678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.884678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963636 (E_RNA) where: Base-Base interactions energy: -383.542 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.007 local terms energy: -131.415323 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -44.492 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -507.598467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.598467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995358 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.693 local terms energy: -145.811158 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -43.765 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -486.634223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.634223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.737991 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -141.171 Base-Backbone interact. energy: 1.234 local terms energy: -130.826925 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -443.065507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.031033 (E_RNA) where: Base-Base interactions energy: -318.192 where: short stacking energy: -125.357 Base-Backbone interact. energy: -0.115 local terms energy: -127.723834 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 2.966 (S_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: 224 Temperature: 0.900000 Total energy: -562.848753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240382 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.003 local terms energy: -162.086383 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -561.402080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544040 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.012 local terms energy: -158.913280 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -46.499 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: 224 Temperature: 1.000000 Total energy: -552.115579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410830 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.477 local terms energy: -166.993858 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -548.586976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.022146 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.003 local terms energy: -158.808170 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -530.479269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.479269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.655051 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.283 local terms energy: -138.631385 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -520.406063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.406063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.359132 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.383 local terms energy: -146.858555 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -518.918519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.165360 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.001 local terms energy: -142.302629 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -513.367343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.367343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846657 (E_RNA) where: Base-Base interactions energy: -372.565 where: short stacking energy: -138.799 Base-Backbone interact. energy: -0.005 local terms energy: -141.276919 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -46.391 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -485.766626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.766626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.931867 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.081 local terms energy: -119.330080 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -45.525 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -422.869798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.869798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.701158 (E_RNA) where: Base-Base interactions energy: -311.864 where: short stacking energy: -120.962 Base-Backbone interact. energy: -1.328 local terms energy: -112.508666 where: bonds (distance) C4'-P energy: -9.803 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -571.081047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291511 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.243 local terms energy: -167.134121 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -49.868 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -554.215735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.215735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613793 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.002 local terms energy: -165.974624 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.039 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -553.548933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.548933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.644863 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.062 local terms energy: -151.817185 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -551.849021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.119038 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.242 local terms energy: -156.641458 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -45.509 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -528.281795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.281795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.639765 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.002 local terms energy: -150.358966 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -533.360808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.360808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.602815 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.101 local terms energy: -144.055369 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.730 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -530.092138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.092138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.509989 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.161 local terms energy: -144.023166 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -44.802 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -507.501137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993338 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.595 local terms energy: -135.104071 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -47.883 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -481.936389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.217729 (E_RNA) where: Base-Base interactions energy: -352.400 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.397 local terms energy: -129.421052 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -38.936 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -447.203812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.203812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.839280 (E_RNA) where: Base-Base interactions energy: -330.714 where: short stacking energy: -123.641 Base-Backbone interact. energy: 0.366 local terms energy: -118.491582 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -32.874 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -564.814154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.814154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858192 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.000 local terms energy: -162.498032 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -559.985111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105791 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.413 local terms energy: -162.136879 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -561.010750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145866 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.001 local terms energy: -158.927306 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -548.873495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.092258 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.002 local terms energy: -144.209924 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.423 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -533.986605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.986605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517640 (E_RNA) where: Base-Base interactions energy: -389.501 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.003 local terms energy: -145.013656 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -534.453150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.334373 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.013 local terms energy: -150.602426 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -530.470660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.470660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578258 (E_RNA) where: Base-Base interactions energy: -389.823 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.007 local terms energy: -140.748196 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -48.121 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -499.775483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.775483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936107 (E_RNA) where: Base-Base interactions energy: -367.921 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.005 local terms energy: -132.009708 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -42.986 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -485.317184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.317184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.070869 (E_RNA) where: Base-Base interactions energy: -348.590 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.472 local terms energy: -137.009426 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -38.072 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -436.642301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.642301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.974052 (E_RNA) where: Base-Base interactions energy: -323.782 where: short stacking energy: -124.844 Base-Backbone interact. energy: 0.209 local terms energy: -116.400677 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 3.332 (S_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: 227 Temperature: 0.900000 Total energy: -567.765527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954701 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.075 local terms energy: -158.483433 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -566.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888583 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.211 local terms energy: -171.081810 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.140 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -551.766785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.863394 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.011 local terms energy: -155.322437 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.747 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: 227 Temperature: 1.050000 Total energy: -552.203695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.834019 (E_RNA) where: Base-Base interactions energy: -398.666 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.572 local terms energy: -153.596271 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -46.400 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -535.753982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.753982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.093359 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -151.043 Base-Backbone interact. energy: 0.557 local terms energy: -155.915921 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -546.267704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518703 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.156 local terms energy: -154.078790 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -501.119298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.119298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.561284 (E_RNA) where: Base-Base interactions energy: -355.896 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.218 local terms energy: -147.119323 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -515.629365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.069035 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.002 local terms energy: -139.787247 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -486.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.410725 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.098 local terms energy: -122.711522 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -40.055 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -443.435434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.435434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.726174 (E_RNA) where: Base-Base interactions energy: -323.232 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.286 local terms energy: -121.208267 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -29.043 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -563.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.820767 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.233 local terms energy: -160.115390 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -569.043319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311243 (E_RNA) where: Base-Base interactions energy: -404.420 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.211 local terms energy: -165.308263 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -554.174179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.724660 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.216 local terms energy: -162.332915 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -537.240178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.240178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.471738 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.008 local terms energy: -144.057983 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -48.065 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -537.501702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.657072 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.160 local terms energy: -147.174511 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -45.515 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -526.516935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.516935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.065346 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.244 local terms energy: -152.152479 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -40.909 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: 228 Temperature: 1.200000 Total energy: -514.681999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.681999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.925389 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.015 local terms energy: -140.514979 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.072 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -492.323620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.323620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.809549 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.090 local terms energy: -141.026768 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -488.877938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.877938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.700473 (E_RNA) where: Base-Base interactions energy: -359.239 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.007 local terms energy: -130.454592 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -45.145 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: 228 Temperature: 1.350000 Total energy: -412.934731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.934731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.854724 (E_RNA) where: Base-Base interactions energy: -293.780 where: short stacking energy: -107.274 Base-Backbone interact. energy: 1.182 local terms energy: -126.256501 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -564.998636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078073 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.007 local terms energy: -160.623389 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -561.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781547 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.125 local terms energy: -165.129136 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -48.390 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -546.652028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063295 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.012 local terms energy: -151.868080 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -544.696260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.696260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744843 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.114 local terms energy: -149.430264 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -536.102717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.768278 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.219 local terms energy: -148.756914 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -527.707135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.707135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.125427 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.030 local terms energy: -151.877059 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -48.907 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -497.335557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.335557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.848420 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -130.664 Base-Backbone interact. energy: -0.127 local terms energy: -137.868506 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -498.416473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.416473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.914657 (E_RNA) where: Base-Base interactions energy: -365.257 where: short stacking energy: -137.820 Base-Backbone interact. energy: -0.131 local terms energy: -133.527463 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -37.470 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -497.795531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.795531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679763 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.003 local terms energy: -133.216848 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -442.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.441637 (E_RNA) where: Base-Base interactions energy: -330.231 where: short stacking energy: -123.447 Base-Backbone interact. energy: 0.871 local terms energy: -117.081519 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -573.620679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856363 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.184 local terms energy: -162.913459 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -49.898 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: 230 Temperature: 0.950000 Total energy: -572.580291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758198 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.042 local terms energy: -163.165245 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -555.002722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111233 (E_RNA) where: Base-Base interactions energy: -393.166 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.244 local terms energy: -161.701596 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -538.280786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.280786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695301 (E_RNA) where: Base-Base interactions energy: -387.077 where: short stacking energy: -146.014 Base-Backbone interact. energy: -0.041 local terms energy: -151.577214 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -529.660887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.660887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810721 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.005 local terms energy: -146.543499 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -45.069 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -526.429004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.429004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.988051 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.082 local terms energy: -153.431924 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -510.392280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.481487 (E_RNA) where: Base-Base interactions energy: -368.496 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.486 local terms energy: -141.499304 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -483.643593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.643593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.092775 (E_RNA) where: Base-Base interactions energy: -353.509 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.007 local terms energy: -130.576892 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.609 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -448.932743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.932743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.607235 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -117.713 Base-Backbone interact. energy: 1.581 local terms energy: -123.760239 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 7.674 (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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -504.963212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.225101 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.002 local terms energy: -138.301007 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -46.431 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -573.729782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065673 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.002 local terms energy: -161.224047 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.880 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -560.570121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952013 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.324 local terms energy: -167.987047 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -48.525 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -556.093056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176550 (E_RNA) where: Base-Base interactions energy: -398.522 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.008 local terms energy: -157.646695 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.235 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -544.039330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416804 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.159 local terms energy: -160.616887 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -531.809117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.809117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.877716 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.223 local terms energy: -145.454088 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -45.529 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -521.064981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.064981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.345970 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.179 local terms energy: -129.774658 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.085 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -512.679890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.679890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.808461 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.002 local terms energy: -140.396393 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -44.943 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: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -462.313800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.313800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.001156 (E_RNA) where: Base-Base interactions energy: -343.674 where: short stacking energy: -123.588 Base-Backbone interact. energy: 1.673 local terms energy: -122.999280 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 2.687 (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: 231 Temperature: 1.300000 Total energy: -487.985413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.985413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.413768 (E_RNA) where: Base-Base interactions energy: -353.105 where: short stacking energy: -127.783 Base-Backbone interact. energy: 0.086 local terms energy: -135.394650 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -40.072 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -496.069262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.069262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455069 (E_RNA) where: Base-Base interactions energy: -360.148 where: short stacking energy: -137.276 Base-Backbone interact. energy: 0.962 local terms energy: -137.269416 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -44.747 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -572.599653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.079025 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.000 local terms energy: -169.945263 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -557.219777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.219777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571297 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.007 local terms energy: -159.798523 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -558.188244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.188244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273654 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.003 local terms energy: -162.463610 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -543.618798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.618798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.929079 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.002 local terms energy: -147.481977 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -542.494234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.132775 (E_RNA) where: Base-Base interactions energy: -384.232 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.000 local terms energy: -158.900319 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.004 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -513.967832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.275505 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -143.297 Base-Backbone interact. energy: 1.656 local terms energy: -144.909369 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -518.613544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385012 (E_RNA) where: Base-Base interactions energy: -368.136 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.290 local terms energy: -150.958712 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -453.143736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.143736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.211842 (E_RNA) where: Base-Base interactions energy: -337.537 where: short stacking energy: -125.236 Base-Backbone interact. energy: 0.682 local terms energy: -125.356794 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -490.416756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.622198 (E_RNA) where: Base-Base interactions energy: -353.834 where: short stacking energy: -131.544 Base-Backbone interact. energy: -0.291 local terms energy: -137.669157 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -484.923451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.923451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.219918 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -137.486 Base-Backbone interact. energy: -0.212 local terms energy: -135.745797 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -576.769684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205425 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.157 local terms energy: -163.062179 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -565.796376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904509 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.164 local terms energy: -160.666042 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.871 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -560.486121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556808 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.003 local terms energy: -149.546584 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -554.502011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.502011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613198 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.008 local terms energy: -160.618569 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -46.946 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: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -529.015485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.015485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.594069 (E_RNA) where: Base-Base interactions energy: -386.176 where: short stacking energy: -143.282 Base-Backbone interact. energy: -0.016 local terms energy: -143.401705 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -530.842427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.990597 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.006 local terms energy: -138.948496 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -47.672 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -510.286264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.286264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.955868 (E_RNA) where: Base-Base interactions energy: -377.545 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.003 local terms energy: -133.407749 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -497.216807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.216807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.938626 (E_RNA) where: Base-Base interactions energy: -368.164 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.001 local terms energy: -129.774116 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -42.797 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -447.104708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.104708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.818229 (E_RNA) where: Base-Base interactions energy: -320.758 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.113 local terms energy: -128.947459 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -487.960467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.960467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.657886 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.033 local terms energy: -126.934293 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.697 (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: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -572.387648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544606 (E_RNA) where: Base-Base interactions energy: -406.198 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.000 local terms energy: -166.345821 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -46.386 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -559.321681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.321681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913621 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.079 local terms energy: -156.605537 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -558.564617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013750 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.211 local terms energy: -162.351482 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -545.065809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285878 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.009 local terms energy: -147.035003 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -48.130 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -543.396551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787420 (E_RNA) where: Base-Base interactions energy: -386.342 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.289 local terms energy: -157.155936 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.719 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -512.435179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.953498 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.048 local terms energy: -142.564319 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -45.267 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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -511.448790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.794539 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.008 local terms energy: -133.711650 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -466.541247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.018717 (E_RNA) where: Base-Base interactions energy: -337.212 where: short stacking energy: -127.541 Base-Backbone interact. energy: -0.004 local terms energy: -132.802652 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -43.894 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -516.347720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.347720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.401401 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.180 local terms energy: -134.854265 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -444.011281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.011281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.439862 (E_RNA) where: Base-Base interactions energy: -333.876 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.798 local terms energy: -111.765707 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -575.124193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240787 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.007 local terms energy: -160.610464 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.859 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -571.831094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932296 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.001 local terms energy: -163.361397 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -547.955020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083829 (E_RNA) where: Base-Base interactions energy: -392.967 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.015 local terms energy: -155.101618 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -47.504 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -559.649375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.649375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765964 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.001 local terms energy: -160.477278 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.502 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -543.012830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118715 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.205 local terms energy: -150.855082 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -535.759598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.759598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818512 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.001 local terms energy: -143.718288 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -45.412 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -514.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.857336 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -145.090 Base-Backbone interact. energy: 2.499 local terms energy: -144.310812 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -41.203 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -516.958910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193473 (E_RNA) where: Base-Base interactions energy: -379.589 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.499 local terms energy: -138.925636 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -434.683430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.683430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.547414 (E_RNA) where: Base-Base interactions energy: -310.754 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.017 local terms energy: -124.776459 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -34.806 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: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -429.792447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.792447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.622861 (E_RNA) where: Base-Base interactions energy: -319.192 where: short stacking energy: -118.353 Base-Backbone interact. energy: 2.788 local terms energy: -117.219036 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -569.465837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887397 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.158 local terms energy: -160.010792 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -47.837 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -565.531686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.687066 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.000 local terms energy: -156.680906 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -555.142813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.142813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229189 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.001 local terms energy: -159.505091 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -46.296 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -550.484151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709247 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.006 local terms energy: -152.191683 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.225 (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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -540.740366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120938 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.017 local terms energy: -149.755751 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -518.031442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.026645 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -144.582 Base-Backbone interact. energy: -0.006 local terms energy: -151.457024 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -514.898977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.898977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.232359 (E_RNA) where: Base-Base interactions energy: -371.815 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.006 local terms energy: -144.351320 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -506.434851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.434851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720189 (E_RNA) where: Base-Base interactions energy: -374.017 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.101 local terms energy: -132.602328 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -45.234 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -449.702181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.529331 (E_RNA) where: Base-Base interactions energy: -334.578 where: short stacking energy: -122.329 Base-Backbone interact. energy: 3.075 local terms energy: -119.026445 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -414.724512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.724512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.936665 (E_RNA) where: Base-Base interactions energy: -314.941 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.679 local terms energy: -101.317273 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -569.614319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.614319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.883354 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.005 local terms energy: -166.009870 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -559.638674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105467 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.002 local terms energy: -161.720170 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -553.765149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985020 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.002 local terms energy: -162.418888 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -542.164460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.164460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666905 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.001 local terms energy: -147.380332 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -538.577687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.577687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035843 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.137 local terms energy: -152.400591 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.910 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: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -512.314959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.314959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667668 (E_RNA) where: Base-Base interactions energy: -369.157 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.044 local terms energy: -144.054552 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -508.701026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.701026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.927657 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.005 local terms energy: -134.721455 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -44.365 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -476.198428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.198428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.577056 (E_RNA) where: Base-Base interactions energy: -351.996 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.716 local terms energy: -123.864678 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -36.235 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -509.222481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.222481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.454601 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.041 local terms energy: -138.429956 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -43.897 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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -455.052068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.052068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.746180 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.160 local terms energy: -115.032001 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -565.507983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953898 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -163.388135 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.942 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -565.041188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.041188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.275111 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.131 local terms energy: -163.606199 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -46.604 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -555.168079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.168079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535812 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.003 local terms energy: -162.694288 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.044 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -554.228701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232100 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.294 local terms energy: -159.453106 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -531.439801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.439801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.641056 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.575 local terms energy: -149.129077 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -522.541871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.541871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389640 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.050 local terms energy: -155.186276 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -517.442620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.816958 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.059 local terms energy: -143.124603 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -45.127 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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -462.034459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.034459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.819017 (E_RNA) where: Base-Base interactions energy: -333.482 where: short stacking energy: -124.969 Base-Backbone interact. energy: -0.318 local terms energy: -129.019249 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -33.661 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -500.309103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.309103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.555355 (E_RNA) where: Base-Base interactions energy: -361.588 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.022 local terms energy: -138.945473 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -462.596459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.596459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716210 (E_RNA) where: Base-Base interactions energy: -343.128 where: short stacking energy: -126.381 Base-Backbone interact. energy: -0.169 local terms energy: -120.419274 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -576.589552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.782851 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.599 local terms energy: -164.601547 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.263 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -565.054013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182941 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.022 local terms energy: -160.975606 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -558.334178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.569120 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.722 local terms energy: -161.008600 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -52.550 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -539.303893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.049982 (E_RNA) where: Base-Base interactions energy: -390.146 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.001 local terms energy: -149.902907 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -47.867 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -530.893149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.893149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.604870 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.073 local terms energy: -150.005239 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -521.781117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.401783 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.141 local terms energy: -140.170699 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -519.477043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.983417 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.027 local terms energy: -141.389507 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -516.571555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.886488 (E_RNA) where: Base-Base interactions energy: -373.047 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.008 local terms energy: -143.831420 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.410 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -467.509918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.509918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.448439 (E_RNA) where: Base-Base interactions energy: -346.210 where: short stacking energy: -128.206 Base-Backbone interact. energy: -0.685 local terms energy: -123.553661 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -453.851972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.851972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.293590 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -127.197 Base-Backbone interact. energy: 0.011 local terms energy: -115.307993 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -580.127747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571969 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.000 local terms energy: -169.851851 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -561.200814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375002 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.122 local terms energy: -166.326033 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -555.173849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451579 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.006 local terms energy: -166.573545 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -552.554478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.554478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.725740 (E_RNA) where: Base-Base interactions energy: -402.669 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.002 local terms energy: -150.054958 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -46.719 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: 240 Temperature: 1.100000 Total energy: -528.349646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618243 (E_RNA) where: Base-Base interactions energy: -382.411 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.018 local terms energy: -146.672248 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -517.591285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.591285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.038097 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.746 local terms energy: -141.242654 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -43.193 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -519.243177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.243177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.533938 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.006 local terms energy: -145.502593 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -42.602 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -499.893838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.893838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.173801 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.232 local terms energy: -128.374440 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -45.632 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -447.701599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.701599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.976843 (E_RNA) where: Base-Base interactions energy: -331.218 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.707 local terms energy: -117.052367 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -31.976 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -430.758564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.758564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.182140 (E_RNA) where: Base-Base interactions energy: -330.219 where: short stacking energy: -126.936 Base-Backbone interact. energy: -1.114 local terms energy: -105.848718 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 6.424 (S_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: 241 Temperature: 0.900000 Total energy: -574.167246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515452 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.079 local terms energy: -170.264908 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.662 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -563.579966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.151375 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.257 local terms energy: -167.423038 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.047 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -566.114586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152576 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.158 local terms energy: -165.857987 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -558.402088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902232 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.001 local terms energy: -163.794320 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -543.386504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955904 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.010 local terms energy: -143.120320 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.685 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -532.683664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.683664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892827 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.069 local terms energy: -151.840883 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -48.371 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -509.649233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.818840 (E_RNA) where: Base-Base interactions energy: -369.292 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.130 local terms energy: -140.396509 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -46.260 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -502.501106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.501106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.660249 (E_RNA) where: Base-Base interactions energy: -360.054 where: short stacking energy: -134.947 Base-Backbone interact. energy: 1.567 local terms energy: -144.173500 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -46.567 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: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -475.241041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.299963 (E_RNA) where: Base-Base interactions energy: -339.347 where: short stacking energy: -123.361 Base-Backbone interact. energy: 1.345 local terms energy: -138.297265 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -36.467 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -431.003605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.336689 (E_RNA) where: Base-Base interactions energy: -318.185 where: short stacking energy: -108.366 Base-Backbone interact. energy: 0.104 local terms energy: -114.255398 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -564.621512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749197 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.008 local terms energy: -154.317251 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.000 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -557.952088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175863 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.240 local terms energy: -156.906322 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -560.003018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185610 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.592 local terms energy: -159.245128 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -46.752 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -545.740918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.740918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423916 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.294 local terms energy: -154.846388 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -49.961 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -542.544070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.746383 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.001 local terms energy: -149.433203 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.737 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -515.300359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.300359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.732115 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.101 local terms energy: -145.013240 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -513.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997644 (E_RNA) where: Base-Base interactions energy: -375.160 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.011 local terms energy: -138.826556 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -496.355143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.355143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.057164 (E_RNA) where: Base-Base interactions energy: -356.512 where: short stacking energy: -134.493 Base-Backbone interact. energy: -0.067 local terms energy: -140.478219 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -42.325 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: 242 Temperature: 1.300000 Total energy: -456.096296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.096296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.264893 (E_RNA) where: Base-Base interactions energy: -346.451 where: short stacking energy: -121.809 Base-Backbone interact. energy: 0.437 local terms energy: -110.250666 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -32.443 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -448.595666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.735464 (E_RNA) where: Base-Base interactions energy: -322.231 where: short stacking energy: -125.022 Base-Backbone interact. energy: 0.618 local terms energy: -134.122686 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -572.822239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166326 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.001 local terms energy: -171.506870 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.572 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -556.674137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734540 (E_RNA) where: Base-Base interactions energy: -391.339 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.001 local terms energy: -166.395022 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -558.596664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.596664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666699 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.001 local terms energy: -162.792327 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -547.187187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.303945 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.290 local terms energy: -141.767436 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -44.982 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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -549.677750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945392 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.407 local terms energy: -155.794032 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -529.006395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.006395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.615343 (E_RNA) where: Base-Base interactions energy: -376.250 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.003 local terms energy: -153.362443 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.973 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -516.277346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.277346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.701213 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.003 local terms energy: -142.846625 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -459.321521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.321521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.755194 (E_RNA) where: Base-Base interactions energy: -344.129 where: short stacking energy: -125.948 Base-Backbone interact. energy: -1.287 local terms energy: -115.339441 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 1.434 (S_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: 243 Temperature: 1.300000 Total energy: -489.908374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.908374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.078724 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.284 local terms energy: -133.090279 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -44.514 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -435.511942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.511942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.440956 (E_RNA) where: Base-Base interactions energy: -326.983 where: short stacking energy: -121.398 Base-Backbone interact. energy: 1.136 local terms energy: -111.320606 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -570.102168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301018 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.620 local terms energy: -166.575015 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -563.594013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.594013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652599 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.009 local terms energy: -156.493353 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -546.585164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.585164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690173 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.739 local terms energy: -148.661372 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.679 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: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -550.046802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.046802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397734 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.185 local terms energy: -148.039246 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -532.005803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.456437 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.019 local terms energy: -137.872789 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -543.115191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.316907 (E_RNA) where: Base-Base interactions energy: -394.689 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.219 local terms energy: -148.785026 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -513.875026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.043727 (E_RNA) where: Base-Base interactions energy: -370.206 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.211 local terms energy: -143.627122 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -41.867 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -478.667601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.667601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.728894 (E_RNA) where: Base-Base interactions energy: -345.349 where: short stacking energy: -124.751 Base-Backbone interact. energy: -0.306 local terms energy: -135.074293 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -462.382823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.382823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.896234 (E_RNA) where: Base-Base interactions energy: -346.108 where: short stacking energy: -128.197 Base-Backbone interact. energy: 0.017 local terms energy: -116.805146 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -499.403539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.403539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.113203 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.220 local terms energy: -133.617360 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -47.154 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -570.302604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452966 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.000 local terms energy: -161.864564 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -558.723049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792914 (E_RNA) where: Base-Base interactions energy: -396.783 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.006 local terms energy: -162.003602 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.685 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -556.863410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.996738 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.001 local terms energy: -157.310461 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -45.885 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -534.412490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.795819 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -151.068 Base-Backbone interact. energy: 1.365 local terms energy: -149.557238 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -43.015 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -533.178524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.785502 (E_RNA) where: Base-Base interactions energy: -390.022 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.413 local terms energy: -143.350187 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.509 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -522.046306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.046306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.135623 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.002 local terms energy: -137.543070 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -42.626 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -531.534008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.534008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162510 (E_RNA) where: Base-Base interactions energy: -401.712 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.199 local terms energy: -130.270432 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -464.495562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.495562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.029637 (E_RNA) where: Base-Base interactions energy: -344.255 where: short stacking energy: -123.951 Base-Backbone interact. energy: 0.313 local terms energy: -121.087238 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -35.724 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -458.227419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.227419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.455242 (E_RNA) where: Base-Base interactions energy: -332.302 where: short stacking energy: -126.643 Base-Backbone interact. energy: 0.827 local terms energy: -127.979584 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 1.228 (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: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -495.176211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.176211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.625283 (E_RNA) where: Base-Base interactions energy: -356.310 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.013 local terms energy: -139.302152 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -40.086 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: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -574.716663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.716663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804725 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.045 local terms energy: -162.800687 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -564.790185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.189231 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.136 local terms energy: -162.093267 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -562.780709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.780709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.000157 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.011 local terms energy: -158.542748 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -538.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.934273 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.716 local terms energy: -149.242784 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -530.072635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.072635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.436250 (E_RNA) where: Base-Base interactions energy: -379.577 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.290 local terms energy: -150.569074 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -45.269 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -524.086882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.086882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.592605 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.002 local terms energy: -144.464818 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.506 (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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -519.809995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.809995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.142460 (E_RNA) where: Base-Base interactions energy: -376.565 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.004 local terms energy: -143.573430 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -43.759 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -465.437937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.437937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.823826 (E_RNA) where: Base-Base interactions energy: -342.510 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.019 local terms energy: -123.295604 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.481 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: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -495.771048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.771048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.184086 (E_RNA) where: Base-Base interactions energy: -366.455 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.344 local terms energy: -129.384540 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -443.497936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.497936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.335579 (E_RNA) where: Base-Base interactions energy: -319.885 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.345 local terms energy: -126.106216 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 2.838 (S_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: 247 Temperature: 0.900000 Total energy: -572.327711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.327711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407375 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.668 local terms energy: -163.587670 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.276 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: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -568.062189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.062189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.205234 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.419 local terms energy: -169.154861 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.625 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -551.268412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582219 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.211 local terms energy: -153.661110 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -535.479588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.731884 (E_RNA) where: Base-Base interactions energy: -387.123 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.327 local terms energy: -148.281614 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.633 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -527.281659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.281659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348583 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.307 local terms energy: -148.779828 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -532.963238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.963238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.078838 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.006 local terms energy: -139.096336 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -507.678795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.678795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843687 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.000 local terms energy: -136.230828 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -509.449346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.449346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917680 (E_RNA) where: Base-Base interactions energy: -365.379 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.325 local terms energy: -144.214115 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -43.171 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -461.120555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.120555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.620808 (E_RNA) where: Base-Base interactions energy: -338.492 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.088 local terms energy: -123.041359 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -38.926 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -432.746788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.746788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.495019 (E_RNA) where: Base-Base interactions energy: -303.508 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.451 local terms energy: -132.536179 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.291 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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -570.678364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037998 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.588 local terms energy: -163.811888 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.438 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -562.332299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646835 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.282 local terms energy: -164.915716 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -543.688449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.688449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.772196 (E_RNA) where: Base-Base interactions energy: -390.699 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.001 local terms energy: -153.071461 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.926 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -535.018238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163346 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.006 local terms energy: -144.737115 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -544.638785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.638785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.996555 (E_RNA) where: Base-Base interactions energy: -382.895 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.159 local terms energy: -161.942536 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.336 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -519.619783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.619783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950023 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.572 local terms energy: -139.966440 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -516.782374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.782374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.893878 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -147.565 Base-Backbone interact. energy: 1.052 local terms energy: -140.420231 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -501.382381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.382381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.902356 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.142 local terms energy: -128.730635 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -450.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.096704 (E_RNA) where: Base-Base interactions energy: -326.147 where: short stacking energy: -118.008 Base-Backbone interact. energy: 0.266 local terms energy: -125.215715 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -36.158 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: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -448.269280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.269280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.973334 (E_RNA) where: Base-Base interactions energy: -334.236 where: short stacking energy: -120.144 Base-Backbone interact. energy: 1.054 local terms energy: -115.790582 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -573.363375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731678 (E_RNA) where: Base-Base interactions energy: -409.844 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.005 local terms energy: -163.882398 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -554.995056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211262 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.006 local terms energy: -149.288469 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -566.118845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362068 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.001 local terms energy: -161.902704 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -553.713360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836825 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.000 local terms energy: -154.415033 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -540.659941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.063127 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.317 local terms energy: -155.368356 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.490 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -529.686162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764688 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.195 local terms energy: -133.565306 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.865 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -525.031214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.031214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.368963 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.614 local terms energy: -146.852002 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -510.575103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854679 (E_RNA) where: Base-Base interactions energy: -368.695 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.070 local terms energy: -142.533364 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -486.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.482966 (E_RNA) where: Base-Base interactions energy: -356.929 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.191 local terms energy: -130.451126 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -444.286357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.286357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.323258 (E_RNA) where: Base-Base interactions energy: -329.317 where: short stacking energy: -117.571 Base-Backbone interact. energy: -0.481 local terms energy: -116.525626 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -575.792468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854967 (E_RNA) where: Base-Base interactions energy: -408.548 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.001 local terms energy: -167.306098 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -48.493 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -558.378691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741104 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.578 local terms energy: -161.577362 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -564.026658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212527 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.008 local terms energy: -159.529021 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -547.677164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.677164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810542 (E_RNA) where: Base-Base interactions energy: -387.315 where: short stacking energy: -149.482 Base-Backbone interact. energy: 0.612 local terms energy: -161.287026 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -519.423976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.423976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.110141 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -141.536 Base-Backbone interact. energy: 0.638 local terms energy: -145.793796 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.678 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: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -525.801328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.053713 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.004 local terms energy: -138.574568 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -513.736301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.736301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281091 (E_RNA) where: Base-Base interactions energy: -371.975 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.001 local terms energy: -142.304489 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -514.518089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.518089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.815735 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.004 local terms energy: -129.969520 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -45.992 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -467.508840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.508840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.612270 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.051 local terms energy: -116.377751 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -445.956355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.956355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.716149 (E_RNA) where: Base-Base interactions energy: -325.301 where: short stacking energy: -117.785 Base-Backbone interact. energy: 0.223 local terms energy: -121.637358 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -36.745 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -572.895195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.075322 (E_RNA) where: Base-Base interactions energy: -403.645 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.001 local terms energy: -169.428650 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -556.872374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108533 (E_RNA) where: Base-Base interactions energy: -399.597 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.110 local terms energy: -157.401595 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -555.665742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855078 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.576 local terms energy: -159.373164 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -542.323851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.456816 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.471 local terms energy: -151.915107 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -522.557231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.557231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092936 (E_RNA) where: Base-Base interactions energy: -371.815 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.579 local terms energy: -150.699341 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -44.038 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -538.701851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.701851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.096489 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.163 local terms energy: -142.147631 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -522.722868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.722868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.067297 (E_RNA) where: Base-Base interactions energy: -378.050 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.084 local terms energy: -144.933015 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -483.223561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.465406 (E_RNA) where: Base-Base interactions energy: -370.633 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.351 local terms energy: -115.602520 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -503.178422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.178422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.385758 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.007 local terms energy: -130.541966 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -46.679 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -426.130371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.130371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.436158 (E_RNA) where: Base-Base interactions energy: -308.600 where: short stacking energy: -112.438 Base-Backbone interact. energy: 1.954 local terms energy: -120.790273 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -571.940208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034291 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.019 local terms energy: -165.672792 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -560.205325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.549588 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.022 local terms energy: -158.763791 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -560.659435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.079259 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.221 local terms energy: -170.565967 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.415 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: 252 Temperature: 1.050000 Total energy: -538.848760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.848760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.567013 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.014 local terms energy: -151.444582 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.037 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -526.462018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.462018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.760126 (E_RNA) where: Base-Base interactions energy: -380.641 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.043 local terms energy: -146.075965 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -46.440 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -529.101212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.782438 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -145.925 Base-Backbone interact. energy: 0.250 local terms energy: -145.419055 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -43.532 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: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -520.455966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.455966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.221513 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.002 local terms energy: -149.516629 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -490.975120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.125277 (E_RNA) where: Base-Base interactions energy: -366.267 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.165 local terms energy: -124.693288 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -451.064835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.064835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.923635 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -127.478 Base-Backbone interact. energy: -1.146 local terms energy: -130.852416 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -496.648098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.648098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.957441 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -137.423 Base-Backbone interact. energy: -0.018 local terms energy: -144.210141 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -43.534 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -571.077419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124678 (E_RNA) where: Base-Base interactions energy: -407.520 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.038 local terms energy: -163.567431 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.425 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -564.268627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498097 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.002 local terms energy: -161.742706 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -555.396990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.601557 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.004 local terms energy: -153.590695 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.588 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -538.538590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.538590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.765556 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -155.044 Base-Backbone interact. energy: 0.607 local terms energy: -142.415739 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -48.660 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -546.965245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.965245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.186810 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.003 local terms energy: -158.999837 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.222 (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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -529.245736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.245736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.465164 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.001 local terms energy: -139.787045 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -513.950719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.950719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.461530 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -140.468 Base-Backbone interact. energy: 0.524 local terms energy: -151.580862 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -454.736371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.736371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.398784 (E_RNA) where: Base-Base interactions energy: -334.821 where: short stacking energy: -121.274 Base-Backbone interact. energy: 1.412 local terms energy: -124.990030 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -485.617040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.617040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.367109 (E_RNA) where: Base-Base interactions energy: -360.994 where: short stacking energy: -136.243 Base-Backbone interact. energy: 3.051 local terms energy: -128.424237 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -40.454 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -492.373720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.373720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.165381 (E_RNA) where: Base-Base interactions energy: -363.017 where: short stacking energy: -144.896 Base-Backbone interact. energy: 0.093 local terms energy: -130.665836 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -566.849240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.074724 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.001 local terms energy: -160.029536 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.405 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -556.909056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474220 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.015 local terms energy: -154.978489 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.077 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -558.374890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.374890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528007 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.234 local terms energy: -156.929343 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -539.381885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.540468 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -146.875 Base-Backbone interact. energy: 1.245 local terms energy: -148.695021 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -45.668 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: 254 Temperature: 1.100000 Total energy: -542.560313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.560313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.688029 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.002 local terms energy: -144.679027 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -530.265508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.265508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.712805 (E_RNA) where: Base-Base interactions energy: -385.449 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.122 local terms energy: -145.141334 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.566 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -506.880902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.880902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.895600 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.006 local terms energy: -124.918732 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -450.774050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.774050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.377587 (E_RNA) where: Base-Base interactions energy: -330.131 where: short stacking energy: -118.259 Base-Backbone interact. energy: 1.000 local terms energy: -122.245774 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -31.689 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -491.837984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.837984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.106898 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -140.280 Base-Backbone interact. energy: 0.987 local terms energy: -132.351360 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -41.453 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -464.413148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.413148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.806783 (E_RNA) where: Base-Base interactions energy: -344.982 where: short stacking energy: -126.718 Base-Backbone interact. energy: 2.510 local terms energy: -122.335306 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -569.307966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.307966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423822 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.052 local terms energy: -159.110633 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.604 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -557.924088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094738 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.110 local terms energy: -161.047639 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -546.320289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.320289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.760673 (E_RNA) where: Base-Base interactions energy: -389.742 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.469 local terms energy: -156.550254 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -545.886800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665818 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.761342 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -547.228717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379605 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.010 local terms energy: -151.134384 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.608 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: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -519.964349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.351684 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.056 local terms energy: -143.093997 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -44.059 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: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -525.033062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.033062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.450730 (E_RNA) where: Base-Base interactions energy: -378.296 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.003 local terms energy: -147.420348 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -520.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.759588 (E_RNA) where: Base-Base interactions energy: -388.535 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.125 local terms energy: -132.099740 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -45.388 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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -445.023989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.023989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.697643 (E_RNA) where: Base-Base interactions energy: -319.286 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.604 local terms energy: -126.807420 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -482.391247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.391247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.599959 (E_RNA) where: Base-Base interactions energy: -351.727 where: short stacking energy: -121.171 Base-Backbone interact. energy: 1.043 local terms energy: -131.915698 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -42.930 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -572.817066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050561 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.274 local terms energy: -160.458349 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -553.570430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.570430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908275 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.042 local terms energy: -159.122117 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -46.335 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: 256 Temperature: 1.000000 Total energy: -551.795711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006964 (E_RNA) where: Base-Base interactions energy: -391.256 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.007 local terms energy: -160.900498 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -548.715992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248227 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.157 local terms energy: -159.061942 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -530.386158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.386158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.508288 (E_RNA) where: Base-Base interactions energy: -375.757 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.114 local terms energy: -154.636845 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -538.614017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.614017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794106 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.399 local terms energy: -158.066164 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -514.661255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.661255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064762 (E_RNA) where: Base-Base interactions energy: -370.474 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.239 local terms energy: -144.352282 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -45.602 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -536.683826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.218820 (E_RNA) where: Base-Base interactions energy: -390.454 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.000 local terms energy: -146.764579 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -481.102529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.729254 (E_RNA) where: Base-Base interactions energy: -353.676 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.425 local terms energy: -129.908734 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -435.183658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.018685 (E_RNA) where: Base-Base interactions energy: -324.032 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.264 local terms energy: -112.723285 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -576.957876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343770 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.004 local terms energy: -168.303797 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -565.545560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.545560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769537 (E_RNA) where: Base-Base interactions energy: -395.711 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.417 local terms energy: -170.153590 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -556.125355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.125355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.350180 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.021 local terms energy: -162.929684 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -51.263 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -542.060186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.312687 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.086 local terms energy: -147.593839 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -544.427510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903921 (E_RNA) where: Base-Base interactions energy: -393.029 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.688 local terms energy: -151.187166 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -531.490079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.754785 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.005 local terms energy: -142.185642 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -518.445226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.445226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.633141 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.093 local terms energy: -146.123191 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -509.500296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.500296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.743648 (E_RNA) where: Base-Base interactions energy: -376.297 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.081 local terms energy: -133.365078 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -42.756 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -497.121375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.121375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.521981 (E_RNA) where: Base-Base interactions energy: -364.161 where: short stacking energy: -136.474 Base-Backbone interact. energy: 0.749 local terms energy: -134.446343 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -420.634807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.634807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.693762 (E_RNA) where: Base-Base interactions energy: -309.241 where: short stacking energy: -122.328 Base-Backbone interact. energy: 0.013 local terms energy: -116.578783 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -569.397221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618586 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.160 local terms energy: -161.532733 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -562.608986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323073 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.024 local terms energy: -165.116034 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -47.658 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -559.125702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.125702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217709 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.004 local terms energy: -166.088546 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -531.667490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305912 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.055 local terms energy: -157.374066 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -44.864 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -528.041172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.342229 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -142.381 Base-Backbone interact. energy: 0.224 local terms energy: -156.512383 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.533 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: 258 Temperature: 1.150000 Total energy: -535.025701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.025701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248561 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.021 local terms energy: -148.331519 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -43.515 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -521.807691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.469527 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.286 local terms energy: -145.956317 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -516.806537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.806537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.007401 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -139.662 Base-Backbone interact. energy: -0.379 local terms energy: -145.323170 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -486.358113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.358113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202653 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.476 local terms energy: -142.275556 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -427.701527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.701527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.806180 (E_RNA) where: Base-Base interactions energy: -325.759 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.776 local terms energy: -103.270792 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -566.346976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416656 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.293 local terms energy: -160.450254 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -565.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098096 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.002 local terms energy: -162.071247 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -560.480480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.480480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701016 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.034 local terms energy: -169.225875 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -539.892416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.892416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151330 (E_RNA) where: Base-Base interactions energy: -386.104 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.044 local terms energy: -154.582170 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -533.183739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.183739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.569793 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.004 local terms energy: -143.867483 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -40.599 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: 259 Temperature: 1.150000 Total energy: -535.879630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.879630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.354550 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.003 local terms energy: -150.897262 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -45.989 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -514.220410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.317058 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -135.439 Base-Backbone interact. energy: -0.191 local terms energy: -144.439476 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -36.422 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -498.971107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.971107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.176688 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.600 local terms energy: -132.236735 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -507.146086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996011 (E_RNA) where: Base-Base interactions energy: -380.226 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.355 local terms energy: -127.415678 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -437.652383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.652383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.585526 (E_RNA) where: Base-Base interactions energy: -326.785 where: short stacking energy: -111.968 Base-Backbone interact. energy: 0.482 local terms energy: -112.282942 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -35.689 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -576.540375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.757207 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.005 local terms energy: -165.205224 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.202 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -563.762356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271514 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -159.096 Base-Backbone interact. energy: 0.275 local terms energy: -164.874309 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -542.646873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071320 (E_RNA) where: Base-Base interactions energy: -388.516 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.009 local terms energy: -155.235656 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -544.352247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.352247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633056 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -149.980 Base-Backbone interact. energy: 2.329 local terms energy: -153.956452 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -44.872 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -533.668831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.668831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793620 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.100 local terms energy: -147.999361 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -45.470 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -501.280921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.516465 (E_RNA) where: Base-Base interactions energy: -365.216 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.046 local terms energy: -136.253962 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -41.283 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -494.823918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.823918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.927105 (E_RNA) where: Base-Base interactions energy: -358.034 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.810 local terms energy: -136.143637 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -504.999599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.999599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640784 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.114 local terms energy: -130.000661 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -518.301474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.301474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657125 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.100 local terms energy: -151.420904 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -46.124 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -433.283231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.283231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.139178 (E_RNA) where: Base-Base interactions energy: -316.027 where: short stacking energy: -118.173 Base-Backbone interact. energy: 0.124 local terms energy: -120.235681 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -37.926 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: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -571.566205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915106 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.300 local terms energy: -163.318956 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -575.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.731255 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.000 local terms energy: -168.524999 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -51.899 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -548.259495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.961492 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.007 local terms energy: -155.572018 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -548.775313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.091364 (E_RNA) where: Base-Base interactions energy: -383.080 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.009 local terms energy: -166.001675 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -537.389534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.389534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.982527 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.448 local terms energy: -154.117628 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -526.448779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.448779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.466756 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.012 local terms energy: -139.978473 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -40.560 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -505.398998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.398998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.187058 (E_RNA) where: Base-Base interactions energy: -358.431 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.192 local terms energy: -147.564245 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -525.489195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.489195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865239 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.001 local terms energy: -146.800577 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -45.094 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -481.766782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.853095 (E_RNA) where: Base-Base interactions energy: -351.686 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.091 local terms energy: -132.308751 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -428.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.308830 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.431 local terms energy: -112.293916 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -575.751716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976653 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.012 local terms energy: -168.669598 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -564.417504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.608757 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.001 local terms energy: -160.530547 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -550.327854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459656 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.001 local terms energy: -153.201843 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -547.339663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.562978 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.002 local terms energy: -151.970654 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -527.231993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.231993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.400318 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -143.659 Base-Backbone interact. energy: 0.719 local terms energy: -145.693230 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -533.995558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.083894 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.589 local terms energy: -142.777164 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.982 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -525.260117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.260117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.454483 (E_RNA) where: Base-Base interactions energy: -383.301 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.280 local terms energy: -141.872939 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -46.284 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -501.945616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.945616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.034726 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -138.627 Base-Backbone interact. energy: 0.149 local terms energy: -132.339867 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -41.159 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -471.879206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.879206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.467488 (E_RNA) where: Base-Base interactions energy: -353.514 where: short stacking energy: -136.743 Base-Backbone interact. energy: 1.978 local terms energy: -120.931220 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -421.992543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.992543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.423151 (E_RNA) where: Base-Base interactions energy: -309.548 where: short stacking energy: -109.351 Base-Backbone interact. energy: 0.109 local terms energy: -115.984133 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -572.018332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.018332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.128271 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.150 local terms energy: -163.410640 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -22.389 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -568.697760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921723 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.082 local terms energy: -161.844655 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -51.848 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -545.874892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068238 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.000 local terms energy: -147.557939 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -546.802099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.802099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.976181 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.433 local terms energy: -151.236292 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -526.763899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.253916 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -146.186 Base-Backbone interact. energy: -1.348 local terms energy: -145.133183 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -40.241 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: 263 Temperature: 1.150000 Total energy: -543.403446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.403446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.540234 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.002 local terms energy: -154.145674 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -518.644685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.644685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041122 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.006 local terms energy: -138.947188 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -43.652 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -505.200368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.343841 (E_RNA) where: Base-Base interactions energy: -370.650 where: short stacking energy: -141.377 Base-Backbone interact. energy: -0.275 local terms energy: -137.023196 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -488.071450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.071450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.855875 (E_RNA) where: Base-Base interactions energy: -358.034 where: short stacking energy: -127.765 Base-Backbone interact. energy: -0.099 local terms energy: -130.722804 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -41.166 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: 263 Temperature: 1.350000 Total energy: -462.301330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.301330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.909528 (E_RNA) where: Base-Base interactions energy: -332.444 where: short stacking energy: -123.351 Base-Backbone interact. energy: -0.420 local terms energy: -130.045745 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.600 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -576.282273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344836 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.004 local terms energy: -159.851460 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.940 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -560.947786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.947786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177654 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.002 local terms energy: -156.211187 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -542.716418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.716418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800656 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.235 local terms energy: -152.291719 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -552.781860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.781860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868323 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.291 local terms energy: -155.959057 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -549.382578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.382578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.612442 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.196 local terms energy: -150.532083 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -514.476438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.476438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.554845 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.276 local terms energy: -139.510377 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -509.722307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.722307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.132753 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.019 local terms energy: -141.394742 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -518.020896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238061 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.060 local terms energy: -136.986968 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -42.248 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -508.181794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.181794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.674371 (E_RNA) where: Base-Base interactions energy: -366.851 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.089 local terms energy: -141.733630 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -44.121 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -443.923523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.923523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.399535 (E_RNA) where: Base-Base interactions energy: -332.891 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.199 local terms energy: -112.332674 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -576.821137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.988072 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.161 local terms energy: -163.732573 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.700 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -554.679272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.736942 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.127 local terms energy: -154.235941 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -548.251676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.251676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736821 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.017 local terms energy: -150.071571 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -546.824270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387776 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.106 local terms energy: -159.877993 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -535.844021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.241546 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.575 local terms energy: -148.674373 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -533.197972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.197972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.219367 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.061 local terms energy: -149.373404 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -512.708902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.708902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.219087 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -146.896 Base-Backbone interact. energy: -1.037 local terms energy: -136.118134 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -512.607029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.882757 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -138.807 Base-Backbone interact. energy: -1.021 local terms energy: -136.574788 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -41.789 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: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -502.969435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.969435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329321 (E_RNA) where: Base-Base interactions energy: -364.049 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.112 local terms energy: -139.168159 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -45.553 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -434.821562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.821562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.852741 (E_RNA) where: Base-Base interactions energy: -318.048 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.780 local terms energy: -118.532222 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -554.952105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428201 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.086 local terms energy: -158.196132 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -557.436696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977425 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.001 local terms energy: -158.939780 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -46.849 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -555.770100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.770100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895749 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.021 local terms energy: -156.619359 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.293 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -553.071963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.071963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144294 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.002 local terms energy: -153.975755 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -533.351114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.351114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.926369 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.044 local terms energy: -143.141865 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -534.495176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.925375 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.042 local terms energy: -157.461980 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -543.424511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722144 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.239 local terms energy: -149.417334 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -501.738304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.039675 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.804 local terms energy: -124.528872 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -512.504915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.504915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470126 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.001 local terms energy: -134.686019 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -431.368432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.368432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.657374 (E_RNA) where: Base-Base interactions energy: -316.158 where: short stacking energy: -114.501 Base-Backbone interact. energy: 1.581 local terms energy: -122.056563 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -552.943059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291672 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.022 local terms energy: -157.492846 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -554.728344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.728344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329342 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.459424 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -46.963 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -560.736766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.919248 (E_RNA) where: Base-Base interactions energy: -402.407 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.021 local terms energy: -158.490757 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.792 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -534.973751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.973751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818034 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.621 local terms energy: -154.240550 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -542.702071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.702071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007121 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.314 local terms energy: -146.550006 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -530.354337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.354337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731318 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -143.281 Base-Backbone interact. energy: 0.110 local terms energy: -147.595114 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -45.786 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -518.316302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.592956 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.060 local terms energy: -142.898523 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -519.044880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.044880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.175290 (E_RNA) where: Base-Base interactions energy: -374.495 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.008 local terms energy: -144.672654 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -45.383 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -503.715232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.715232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.000591 (E_RNA) where: Base-Base interactions energy: -372.477 where: short stacking energy: -142.628 Base-Backbone interact. energy: -0.434 local terms energy: -133.100662 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -420.000530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.000530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.043243 (E_RNA) where: Base-Base interactions energy: -303.107 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.098 local terms energy: -119.907253 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -564.574461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828988 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.006 local terms energy: -162.733100 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -541.646601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.646601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919182 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.020 local terms energy: -154.194311 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -550.152585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.152585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.418879 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.003 local terms energy: -152.827205 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -536.028685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.028685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.493567 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.154 local terms energy: -144.802685 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -538.204704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.204704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.511373 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.001 local terms energy: -149.683427 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -48.618 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -533.679642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.679642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.737478 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.202 local terms energy: -143.541244 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -43.536 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: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -530.931160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.931160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.130408 (E_RNA) where: Base-Base interactions energy: -383.599 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.004 local terms energy: -148.527485 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -49.205 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -504.373324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695601 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.001 local terms energy: -134.569730 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -467.516191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.516191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.062319 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -134.518 Base-Backbone interact. energy: 2.545 local terms energy: -128.046181 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -440.288683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.288683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.325507 (E_RNA) where: Base-Base interactions energy: -338.587 where: short stacking energy: -120.063 Base-Backbone interact. energy: 1.599 local terms energy: -105.293673 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -569.381310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.381310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762550 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.003 local terms energy: -160.174077 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -565.466063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.466063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012581 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.124 local terms energy: -167.180355 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -535.372896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.372896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650772 (E_RNA) where: Base-Base interactions energy: -388.285 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.067 local terms energy: -147.575645 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -528.922989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.922989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.236620 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.417 local terms energy: -153.760583 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -529.834557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.834557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.749842 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -142.616 Base-Backbone interact. energy: -0.811 local terms energy: -149.839003 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -529.217350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.217350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.370753 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.014 local terms energy: -139.880431 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -45.061 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -514.536760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.536760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.098145 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.008 local terms energy: -135.881211 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -46.739 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -489.343004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.343004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.657525 (E_RNA) where: Base-Base interactions energy: -364.409 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.170 local terms energy: -127.659498 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -505.380932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.380932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.987818 (E_RNA) where: Base-Base interactions energy: -363.711 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.078 local terms energy: -142.199216 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -43.376 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -448.982709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.982709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.521257 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -116.871 Base-Backbone interact. energy: 2.292 local terms energy: -130.576207 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -576.092783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299430 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.018 local terms energy: -162.431567 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.953 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -565.227563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.227563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429406 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.002 local terms energy: -153.177288 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -47.909 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -532.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.813677 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.516 local terms energy: -151.296040 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -525.203801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.203801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.379213 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.324 local terms energy: -141.113434 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -532.023816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.348029 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.004 local terms energy: -150.166999 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -537.278305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.278305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.550491 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.001 local terms energy: -155.405522 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -46.912 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: 270 Temperature: 1.200000 Total energy: -524.450018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.450018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.586209 (E_RNA) where: Base-Base interactions energy: -386.543 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.072 local terms energy: -138.188311 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -493.586614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.586614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930874 (E_RNA) where: Base-Base interactions energy: -359.288 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.771 local terms energy: -134.014566 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -478.208922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.208922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.773759 (E_RNA) where: Base-Base interactions energy: -348.454 where: short stacking energy: -119.209 Base-Backbone interact. energy: -0.446 local terms energy: -130.435722 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -510.989975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.989975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.770179 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.002 local terms energy: -135.301392 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.780 (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: 271 Temperature: 0.900000 Total energy: -568.611406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.732172 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.002 local terms energy: -159.086227 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -559.451472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.451472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863625 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.203 local terms energy: -171.817085 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.154 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: 271 Temperature: 1.000000 Total energy: -557.943158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175353 (E_RNA) where: Base-Base interactions energy: -399.854 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.798 local terms energy: -157.611981 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -541.674207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014540 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.287 local terms energy: -154.477575 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -514.770676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.770676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.538910 (E_RNA) where: Base-Base interactions energy: -380.174 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.742 local terms energy: -134.622337 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -42.564 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: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -512.446147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.446147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.715088 (E_RNA) where: Base-Base interactions energy: -373.958 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.004 local terms energy: -140.318257 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -506.394400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.394400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.003014 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.002 local terms energy: -137.617845 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -472.843059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.843059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.094821 (E_RNA) where: Base-Base interactions energy: -361.161 where: short stacking energy: -130.883 Base-Backbone interact. energy: -1.361 local terms energy: -111.456693 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -473.685461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.685461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197464 (E_RNA) where: Base-Base interactions energy: -357.350 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.189 local terms energy: -117.308616 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -493.694271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.694271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.412325 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.143 local terms energy: -127.174882 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -566.999914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119833 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.439 local terms energy: -160.965128 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.771 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -561.549540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.549540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.887625 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.001 local terms energy: -155.718190 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.541 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -559.364995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768859 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.001 local terms energy: -160.099516 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.623 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: 272 Temperature: 1.050000 Total energy: -549.206989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645864 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.158 local terms energy: -154.273261 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -512.328331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.430210 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.252 local terms energy: -139.336811 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -542.185802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.185802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589966 (E_RNA) where: Base-Base interactions energy: -392.738 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.001 local terms energy: -150.156848 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -523.274028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.657699 (E_RNA) where: Base-Base interactions energy: -377.171 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.157 local terms energy: -146.329450 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.341 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -473.099357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.099357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.701557 (E_RNA) where: Base-Base interactions energy: -342.564 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.727 local terms energy: -131.585136 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -491.403288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.403288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.153782 (E_RNA) where: Base-Base interactions energy: -364.009 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.643 local terms energy: -127.502142 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -44.658 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -470.957498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.957498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.610678 (E_RNA) where: Base-Base interactions energy: -346.789 where: short stacking energy: -130.632 Base-Backbone interact. energy: -1.082 local terms energy: -124.920444 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -566.855279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.855279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123239 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.013 local terms energy: -154.729596 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.667 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -569.527245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.527245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671969 (E_RNA) where: Base-Base interactions energy: -402.541 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.002 local terms energy: -167.129067 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.044 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -555.903840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.337940 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.004 local terms energy: -161.456425 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -42.007 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -534.864825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.864825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191657 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.186 local terms energy: -145.191611 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -542.106109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.106109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.450725 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.201 local terms energy: -159.801651 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.915 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -529.378062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650599 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.493 local terms energy: -144.815896 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.120 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: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -525.329490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.329490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.812213 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.202 local terms energy: -149.988991 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.693 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -517.375546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.375546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838732 (E_RNA) where: Base-Base interactions energy: -364.378 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.023 local terms energy: -153.437834 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.583 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -450.939286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.939286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.430378 (E_RNA) where: Base-Base interactions energy: -325.204 where: short stacking energy: -120.051 Base-Backbone interact. energy: 0.453 local terms energy: -128.280653 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -488.486254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.486254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.636181 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -126.966 Base-Backbone interact. energy: -1.566 local terms energy: -131.498352 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -40.049 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -561.407859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644514 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.001 local terms energy: -165.856652 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -47.830 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -573.467165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.467165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.502884 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.722 local terms energy: -162.540502 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -541.736356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.292268 (E_RNA) where: Base-Base interactions energy: -379.515 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.346 local terms energy: -162.431380 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -541.582006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919177 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.610 local terms energy: -153.556394 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -523.640910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.640910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.015081 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.047 local terms energy: -147.645351 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -43.890 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -523.947443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.947443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.041008 (E_RNA) where: Base-Base interactions energy: -374.377 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.114 local terms energy: -149.550090 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -44.945 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: 274 Temperature: 1.200000 Total energy: -527.616652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.616652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.889040 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.212 local terms energy: -140.998421 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.789 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -513.996000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.996000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.381249 (E_RNA) where: Base-Base interactions energy: -372.743 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.002 local terms energy: -141.636470 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -490.730040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.307147 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -133.727 Base-Backbone interact. energy: -1.095 local terms energy: -131.125052 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -449.234298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.234298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.737509 (E_RNA) where: Base-Base interactions energy: -329.128 where: short stacking energy: -121.925 Base-Backbone interact. energy: 0.983 local terms energy: -123.592535 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -570.472011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693632 (E_RNA) where: Base-Base interactions energy: -406.091 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.037 local terms energy: -164.566509 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.033 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -551.237868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454216 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -148.643 Base-Backbone interact. energy: 0.988 local terms energy: -157.580443 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -43.581 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -546.913004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200962 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.004 local terms energy: -159.178524 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.859 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: 275 Temperature: 1.050000 Total energy: -544.335972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.335972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.650412 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.001 local terms energy: -148.164441 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -48.147 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -529.265102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.265102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.360919 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -142.870 Base-Backbone interact. energy: -0.043 local terms energy: -149.333744 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -45.376 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -527.161128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.480121 (E_RNA) where: Base-Base interactions energy: -391.338 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.002 local terms energy: -136.140927 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -510.715688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.715688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850851 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.020 local terms energy: -143.309541 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -44.258 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -513.331991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.460846 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.001 local terms energy: -144.959886 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -486.727780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.727780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.053790 (E_RNA) where: Base-Base interactions energy: -351.713 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.574 local terms energy: -136.256344 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -443.349020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.349020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.138235 (E_RNA) where: Base-Base interactions energy: -322.499 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.505 local terms energy: -124.134845 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -561.198260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.198260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399862 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.017 local terms energy: -149.050278 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.989 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -549.208686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.208686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459742 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.125 local terms energy: -157.385279 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -546.836190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.836190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205549 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.069 local terms energy: -157.690956 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -44.651 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -547.271228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346605 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.003 local terms energy: -142.681213 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -47.770 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: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -530.339965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.339965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469980 (E_RNA) where: Base-Base interactions energy: -385.171 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.003 local terms energy: -145.295954 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -48.517 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -528.273181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.273181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.441200 (E_RNA) where: Base-Base interactions energy: -379.972 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.122 local terms energy: -148.347487 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -523.025076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.025076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.635573 (E_RNA) where: Base-Base interactions energy: -366.297 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.001 local terms energy: -159.096310 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -498.630904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.630904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.130109 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.044 local terms energy: -131.443150 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -487.452628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.452628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.710301 (E_RNA) where: Base-Base interactions energy: -356.152 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.377 local terms energy: -131.181029 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -40.992 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -419.829646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.829646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.161711 (E_RNA) where: Base-Base interactions energy: -311.258 where: short stacking energy: -104.903 Base-Backbone interact. energy: 0.101 local terms energy: -111.005003 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 2.332 (S_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: 277 Temperature: 0.900000 Total energy: -571.550580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.550580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581712 (E_RNA) where: Base-Base interactions energy: -412.082 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.213 local terms energy: -159.286088 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -550.542851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.542851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989642 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.108 local terms energy: -149.266498 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -549.710124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.042392 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.009 local terms energy: -158.685825 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -544.042979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.042979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.438240 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.002 local terms energy: -148.835108 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -49.379 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -528.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.956254 (E_RNA) where: Base-Base interactions energy: -386.211 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.414 local terms energy: -142.330966 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -535.661585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.661585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.958278 (E_RNA) where: Base-Base interactions energy: -387.762 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.001 local terms energy: -153.747451 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -520.201078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.736181 (E_RNA) where: Base-Base interactions energy: -385.575 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.126 local terms energy: -136.884263 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -492.731015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.731015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.366065 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.708 local terms energy: -139.276805 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -41.280 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -474.289185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.289185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.713538 (E_RNA) where: Base-Base interactions energy: -343.773 where: short stacking energy: -128.471 Base-Backbone interact. energy: 1.288 local terms energy: -132.228677 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -38.027 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -413.085052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.085052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.134739 (E_RNA) where: Base-Base interactions energy: -316.973 where: short stacking energy: -113.761 Base-Backbone interact. energy: 0.815 local terms energy: -103.977172 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -565.716968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993474 (E_RNA) where: Base-Base interactions energy: -406.329 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.104 local terms energy: -159.560399 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -545.866276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.200217 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.339 local terms energy: -153.732637 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -45.258 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -540.000516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.000516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.536901 (E_RNA) where: Base-Base interactions energy: -382.733 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.016 local terms energy: -157.787688 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -560.485858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691345 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.575 local terms energy: -155.175015 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -542.627842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.627842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269692 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.009 local terms energy: -159.114447 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -501.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.280776 (E_RNA) where: Base-Base interactions energy: -364.419 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.020 local terms energy: -137.966949 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -533.168879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321055 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.001 local terms energy: -142.115758 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -507.962711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.962711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.284287 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.518 local terms energy: -135.456237 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -488.619005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.619005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.172482 (E_RNA) where: Base-Base interactions energy: -360.915 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.268 local terms energy: -127.989311 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -430.256107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.256107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.277582 (E_RNA) where: Base-Base interactions energy: -329.753 where: short stacking energy: -112.824 Base-Backbone interact. energy: -1.408 local terms energy: -101.115848 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 2.021 (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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -576.141456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438779 (E_RNA) where: Base-Base interactions energy: -410.340 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.002 local terms energy: -166.096900 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -52.598 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -568.327053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.467087 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.052 local terms energy: -163.118833 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.941 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: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -542.245886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.245886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389725 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.019 local terms energy: -153.710104 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -537.177860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.177860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744850 (E_RNA) where: Base-Base interactions energy: -383.922 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.003 local terms energy: -153.819707 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.845 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -535.284654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.284654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.655598 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.002 local terms energy: -151.406094 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -43.309 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -542.445159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.445159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637152 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.005 local terms energy: -153.965335 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -531.749084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.749084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.911219 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.003 local terms energy: -145.251960 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -48.837 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -512.751889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.751889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.892198 (E_RNA) where: Base-Base interactions energy: -372.135 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.003 local terms energy: -140.754278 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -42.706 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -495.042305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.299780 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.763 local terms energy: -131.279643 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -413.220027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.220027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.306408 (E_RNA) where: Base-Base interactions energy: -297.764 where: short stacking energy: -99.256 Base-Backbone interact. energy: 2.710 local terms energy: -121.252659 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -576.496614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966276 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.002 local terms energy: -165.511150 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.357 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -562.009597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392151 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.045 local terms energy: -152.636153 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.414 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -548.855849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321352 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.009 local terms energy: -157.443651 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -551.907706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.719587 (E_RNA) where: Base-Base interactions energy: -399.444 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.019 local terms energy: -153.257435 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.380 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -534.366080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.366080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534947 (E_RNA) where: Base-Base interactions energy: -382.812 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.328 local terms energy: -151.394920 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.750 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -529.297226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.297226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577273 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.176 local terms energy: -144.190758 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -519.215296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.413058 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.002 local terms energy: -139.410410 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -539.142459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.142459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408390 (E_RNA) where: Base-Base interactions energy: -384.426 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.001 local terms energy: -154.981310 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.721 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: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -483.304857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.304857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.694297 (E_RNA) where: Base-Base interactions energy: -351.481 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.354 local terms energy: -131.859551 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -430.357077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.357077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.063898 (E_RNA) where: Base-Base interactions energy: -312.394 where: short stacking energy: -117.621 Base-Backbone interact. energy: -0.449 local terms energy: -122.221565 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -568.660823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034213 (E_RNA) where: Base-Base interactions energy: -402.821 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.001 local terms energy: -166.212490 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -48.988 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -566.407050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.407050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726776 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.043 local terms energy: -169.255561 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -553.171380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784969 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.575 local terms energy: -160.291098 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -554.229913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.229913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326674 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.046 local terms energy: -157.841037 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -47.311 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -537.543980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.543980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.018663 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.011 local terms energy: -150.080878 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -526.662705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.662705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.308966 (E_RNA) where: Base-Base interactions energy: -380.720 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.181 local terms energy: -146.407479 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -526.414760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.414760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.017406 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.027 local terms energy: -150.485175 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -516.069726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.069726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.319762 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -140.233 Base-Backbone interact. energy: -0.006 local terms energy: -139.306202 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -45.616 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -486.600808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.105144 (E_RNA) where: Base-Base interactions energy: -355.706 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.358 local terms energy: -131.041717 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -40.893 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: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -433.565939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.565939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.479989 (E_RNA) where: Base-Base interactions energy: -322.600 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.398 local terms energy: -113.482053 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 2.914 (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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -565.443757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563689 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.010 local terms energy: -162.750396 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -47.201 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: 282 Temperature: 0.950000 Total energy: -562.851048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.130004 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.012 local terms energy: -160.748981 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -559.042878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.042878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639636 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.589 local terms energy: -162.489896 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -549.495355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728062 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.018 local terms energy: -154.822324 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -555.422491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641026 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.128 local terms energy: -149.224713 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -535.994531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175447 (E_RNA) where: Base-Base interactions energy: -399.852 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.176 local terms energy: -136.147768 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -526.956186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.956186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.143018 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.221 local terms energy: -146.724861 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -42.014 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -515.768845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.768845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920228 (E_RNA) where: Base-Base interactions energy: -370.321 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.289 local terms energy: -145.309797 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -44.051 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -498.666674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.074278 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -131.287 Base-Backbone interact. energy: -0.795 local terms energy: -134.758727 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -37.673 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -436.222629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.222629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.956338 (E_RNA) where: Base-Base interactions energy: -328.424 where: short stacking energy: -126.330 Base-Backbone interact. energy: 2.115 local terms energy: -113.738671 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -566.788653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884154 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.004 local terms energy: -153.956589 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -46.581 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -561.292595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.379021 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.001 local terms energy: -155.624297 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -556.602642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887792 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.005 local terms energy: -150.190085 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.546 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -547.697421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.697421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843496 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.001 local terms energy: -153.685473 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -551.241386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637012 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.002 local terms energy: -155.393034 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.504 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -523.863264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.863264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.269749 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.173 local terms energy: -146.564045 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -535.258547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986852 (E_RNA) where: Base-Base interactions energy: -377.722 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.145 local terms energy: -158.119513 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -523.655623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.655623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104484 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.001 local terms energy: -154.590432 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -47.098 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: 283 Temperature: 1.300000 Total energy: -494.530971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.530971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.060667 (E_RNA) where: Base-Base interactions energy: -360.746 where: short stacking energy: -138.627 Base-Backbone interact. energy: -1.022 local terms energy: -136.269729 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -438.877107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.877107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.600874 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -122.388 Base-Backbone interact. energy: 1.756 local terms energy: -129.074713 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -571.035797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.234330 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.131014 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -563.224787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845597 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.494 local terms energy: -156.533959 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -551.111451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328364 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.003 local terms energy: -162.366519 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -546.278231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.278231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.349101 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.001 local terms energy: -149.275284 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -538.469029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.861867 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.000 local terms energy: -155.765225 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -46.806 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -524.246750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.246750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.872679 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.008 local terms energy: -152.926885 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -47.669 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -527.360428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.360428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.482930 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.001 local terms energy: -135.007706 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -518.862512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995589 (E_RNA) where: Base-Base interactions energy: -376.655 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.011 local terms energy: -143.202626 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -450.247848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.247848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.536604 (E_RNA) where: Base-Base interactions energy: -338.913 where: short stacking energy: -128.395 Base-Backbone interact. energy: 2.116 local terms energy: -115.822438 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -470.017818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.059357 (E_RNA) where: Base-Base interactions energy: -337.164 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.357 local terms energy: -133.748137 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -563.494765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660105 (E_RNA) where: Base-Base interactions energy: -401.903 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.016 local terms energy: -161.740770 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -49.229 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: 285 Temperature: 0.950000 Total energy: -568.833505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.833505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142756 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.001 local terms energy: -162.430225 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -554.994746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400060 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.097 local terms energy: -157.910463 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -548.752563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.752563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886601 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.633 local terms energy: -155.248553 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -539.794080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987154 (E_RNA) where: Base-Base interactions energy: -381.625 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.157 local terms energy: -158.205116 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.708 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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -531.094147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573616 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.003 local terms energy: -151.123647 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -526.725875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.725875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.028125 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.010 local terms energy: -142.489221 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -521.000549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.000549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377106 (E_RNA) where: Base-Base interactions energy: -373.771 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.100 local terms energy: -148.080817 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -438.444595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.444595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.757517 (E_RNA) where: Base-Base interactions energy: -317.463 where: short stacking energy: -120.691 Base-Backbone interact. energy: 2.895 local terms energy: -126.189826 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -486.787866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.787866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.289637 (E_RNA) where: Base-Base interactions energy: -350.770 where: short stacking energy: -127.629 Base-Backbone interact. energy: 0.232 local terms energy: -136.752499 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -38.445 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -570.556582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.556582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634348 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.001 local terms energy: -161.356521 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -561.397675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695286 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.001 local terms energy: -171.055296 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -551.705725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.705725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369038 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.551 local terms energy: -158.902459 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -44.896 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: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -551.850435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.850435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953047 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.140 local terms energy: -151.816624 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -46.969 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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -530.263497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.263497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526248 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.332 local terms energy: -143.323768 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -537.730170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.730170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.079860 (E_RNA) where: Base-Base interactions energy: -386.298 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.001 local terms energy: -151.780208 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -47.442 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -521.807646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.890281 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.161 local terms energy: -135.878562 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -517.498071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.675529 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.391 local terms energy: -149.158307 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -45.902 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: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -492.652918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.652918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.914090 (E_RNA) where: Base-Base interactions energy: -357.781 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.624 local terms energy: -134.509713 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -41.135 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: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -442.410999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.410999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.223360 (E_RNA) where: Base-Base interactions energy: -324.013 where: short stacking energy: -116.283 Base-Backbone interact. energy: -0.588 local terms energy: -120.622401 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -568.734952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265749 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.003 local terms energy: -161.928989 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -46.882 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -555.765547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.765547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.904851 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.488 local terms energy: -151.747090 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -542.410470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692508 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.100 local terms energy: -151.089408 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -45.269 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -541.928435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413581 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.054 local terms energy: -155.115952 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -543.036623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417931 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.086 local terms energy: -153.590308 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -525.086714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.086714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.240903 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -142.145 Base-Backbone interact. energy: -0.044 local terms energy: -156.229386 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.296 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -514.087821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.087821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.442594 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.189 local terms energy: -139.380817 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -488.763706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.960274 (E_RNA) where: Base-Base interactions energy: -364.953 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.901 local terms energy: -124.954041 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -502.714835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.714835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.193051 (E_RNA) where: Base-Base interactions energy: -360.610 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.113 local terms energy: -142.470981 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -442.012944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.012944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.808135 (E_RNA) where: Base-Base interactions energy: -330.002 where: short stacking energy: -127.266 Base-Backbone interact. energy: 4.085 local terms energy: -117.890791 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 1.795 (S_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: 288 Temperature: 0.900000 Total energy: -571.601980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.601980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.835963 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.000 local terms energy: -170.925345 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -556.639195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786109 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.591 local terms energy: -160.137530 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -554.112771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519414 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.133 local terms energy: -159.237801 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -530.828038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.828038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136820 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.269 local terms energy: -143.328496 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -44.162 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: 288 Temperature: 1.100000 Total energy: -539.109856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.109856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483034 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.049 local terms energy: -151.896237 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -524.288173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.478632 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.104 local terms energy: -145.582158 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -501.613290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.613290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134913 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.225 local terms energy: -140.459936 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -496.298149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.298149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836045 (E_RNA) where: Base-Base interactions energy: -358.538 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.030 local terms energy: -138.267820 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -498.808950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.808950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375388 (E_RNA) where: Base-Base interactions energy: -364.461 where: short stacking energy: -137.963 Base-Backbone interact. energy: -0.205 local terms energy: -134.903831 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -445.915332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.915332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.142495 (E_RNA) where: Base-Base interactions energy: -337.996 where: short stacking energy: -120.613 Base-Backbone interact. energy: -1.143 local terms energy: -114.002809 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -567.439469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676385 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.123 local terms energy: -155.817629 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.864 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -560.607634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.607634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.970685 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.007 local terms energy: -162.040352 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -545.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728198 (E_RNA) where: Base-Base interactions energy: -395.747 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.003 local terms energy: -149.977810 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -549.392616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.758047 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.009 local terms energy: -162.682861 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.365 (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: 289 Temperature: 1.100000 Total energy: -536.683898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.225055 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.007 local terms energy: -148.456836 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -525.506964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.506964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632283 (E_RNA) where: Base-Base interactions energy: -381.250 where: short stacking energy: -143.278 Base-Backbone interact. energy: -0.611 local terms energy: -143.854569 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -512.721630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.721630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.618688 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -132.887 Base-Backbone interact. energy: 1.589 local terms energy: -154.380360 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -497.020878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.020878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.079282 (E_RNA) where: Base-Base interactions energy: -358.538 where: short stacking energy: -140.822 Base-Backbone interact. energy: -0.028 local terms energy: -139.512736 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -41.673 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -490.870552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.870552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.473083 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.004 local terms energy: -140.790089 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -452.453612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.453612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.819020 (E_RNA) where: Base-Base interactions energy: -327.299 where: short stacking energy: -111.503 Base-Backbone interact. energy: 1.913 local terms energy: -128.433309 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -566.010060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.010060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531793 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.191 local terms energy: -169.241609 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -561.155780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.155780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592026 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.159 local terms energy: -155.475651 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -45.471 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -552.463219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.463219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.603719 (E_RNA) where: Base-Base interactions energy: -393.320 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.020 local terms energy: -159.264016 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -45.824 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -539.383851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.383851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.603475 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.000 local terms energy: -150.741627 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -42.993 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: 290 Temperature: 1.100000 Total energy: -536.895379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.895379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.016610 (E_RNA) where: Base-Base interactions energy: -382.152 where: short stacking energy: -145.054 Base-Backbone interact. energy: 0.376 local terms energy: -155.240515 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -44.707 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -524.936232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.112674 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.295 local terms energy: -140.865835 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.176 (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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -521.007460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.007460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798199 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.168 local terms energy: -146.242867 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -42.851 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -500.150306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.804428 (E_RNA) where: Base-Base interactions energy: -360.233 where: short stacking energy: -135.485 Base-Backbone interact. energy: -1.041 local terms energy: -139.530245 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -44.177 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -455.104160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.104160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.358421 (E_RNA) where: Base-Base interactions energy: -337.920 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.994 local terms energy: -123.444550 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -483.906165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097919 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.070 local terms energy: -128.405749 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -41.177 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -562.926710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.073038 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.004 local terms energy: -158.853088 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.459 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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -557.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615540 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.787 local terms energy: -151.771107 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -555.885057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173529 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.004 local terms energy: -156.716745 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -47.159 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -554.436912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.436912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838173 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.001 local terms energy: -154.709257 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -538.008292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.241079 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.002 local terms energy: -146.796463 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -46.027 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: 291 Temperature: 1.150000 Total energy: -514.220324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647884 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.157 local terms energy: -144.442858 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -41.227 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -502.324715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.324715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909591 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.319 local terms energy: -140.808647 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -514.283813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.283813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400853 (E_RNA) where: Base-Base interactions energy: -372.334 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.002 local terms energy: -143.288713 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -463.359209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.359209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.261975 (E_RNA) where: Base-Base interactions energy: -332.573 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.335 local terms energy: -131.354093 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -492.828331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.828331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.184709 (E_RNA) where: Base-Base interactions energy: -360.802 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.588 local terms energy: -131.794974 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -564.126062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744620 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.042 local terms energy: -157.910994 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -47.711 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -561.480221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.480221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.707246 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.002 local terms energy: -154.108646 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -555.771502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.381025 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.001 local terms energy: -159.975507 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -552.606397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.764701 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.005 local terms energy: -155.935549 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -539.579820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717045 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.001 local terms energy: -149.282834 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.801 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -526.305427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.305427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.742860 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -144.651 Base-Backbone interact. energy: 0.404 local terms energy: -154.216302 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.798 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -513.405185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.405185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.557169 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.148 local terms energy: -138.401084 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -42.827 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -501.345994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.612919 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.372 local terms energy: -131.481500 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -487.149995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.149995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.673027 (E_RNA) where: Base-Base interactions energy: -348.770 where: short stacking energy: -127.178 Base-Backbone interact. energy: -0.295 local terms energy: -139.906154 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -434.455431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.455431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.220752 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -122.336 Base-Backbone interact. energy: 0.293 local terms energy: -129.163192 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -573.830603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075910 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.002 local terms energy: -165.593418 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -562.504887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584832 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.041 local terms energy: -160.737991 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -560.194473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469393 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.472 local terms energy: -155.409936 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -557.087537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.087537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.326459 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.047 local terms energy: -156.048018 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -48.419 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -531.631502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710737 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.090 local terms energy: -147.490472 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -44.494 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -513.343857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.693664 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.097 local terms energy: -148.144784 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -524.060869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.060869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.299043 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.024 local terms energy: -142.225888 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -44.755 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -495.614850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.614850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.742683 (E_RNA) where: Base-Base interactions energy: -354.088 where: short stacking energy: -124.866 Base-Backbone interact. energy: -0.200 local terms energy: -144.460319 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -490.445345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.763085 (E_RNA) where: Base-Base interactions energy: -356.903 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.457 local terms energy: -134.403175 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -414.999524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.999524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.739366 (E_RNA) where: Base-Base interactions energy: -302.351 where: short stacking energy: -106.303 Base-Backbone interact. energy: 1.571 local terms energy: -114.959977 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -564.497036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.497036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840524 (E_RNA) where: Base-Base interactions energy: -406.084 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.023 local terms energy: -158.733365 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -559.310554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.310554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529049 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.143 local terms energy: -144.114012 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -48.537 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: 294 Temperature: 1.000000 Total energy: -548.526422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.526422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.774284 (E_RNA) where: Base-Base interactions energy: -396.841 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.280 local terms energy: -151.653160 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -550.392310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022112 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.211 local terms energy: -151.779668 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.955 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -530.426281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.481952 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.001 local terms energy: -143.075081 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -48.701 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: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -514.774508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.774508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.971749 (E_RNA) where: Base-Base interactions energy: -377.123 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.306 local terms energy: -137.542658 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.077 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -520.882675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177305 (E_RNA) where: Base-Base interactions energy: -378.213 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.472 local terms energy: -142.492656 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -492.621190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.621190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.739529 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -138.763 Base-Backbone interact. energy: 0.057 local terms energy: -131.093888 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.558 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -480.111876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.111876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.677941 (E_RNA) where: Base-Base interactions energy: -356.114 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.004 local terms energy: -124.560604 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -41.641 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -444.530348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.530348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.810202 (E_RNA) where: Base-Base interactions energy: -324.944 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.225 local terms energy: -120.641359 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -31.597 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -562.826710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961885 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.029 local terms energy: -164.302459 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.141 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -560.513175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833583 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.596 local terms energy: -158.876377 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -558.562455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.710741 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.057 local terms energy: -150.968175 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -530.906258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.906258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.307060 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.013 local terms energy: -149.728648 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -43.695 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -535.745143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.745143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393036 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.089 local terms energy: -152.604091 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.528 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: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -526.600884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.600884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.771216 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.076 local terms energy: -141.449304 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -51.252 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -518.331340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.331340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.598252 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.012 local terms energy: -140.245081 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -498.522246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.522246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.037172 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.075 local terms energy: -123.920237 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -487.972105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.972105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.436932 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.800 local terms energy: -126.947011 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -39.716 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -440.391387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.391387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.158564 (E_RNA) where: Base-Base interactions energy: -310.018 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.269 local terms energy: -131.981623 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -559.815293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.815293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019859 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.370 local terms energy: -156.688228 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -565.489278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617268 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.239 local terms energy: -163.860435 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.473 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: 296 Temperature: 1.000000 Total energy: -550.557875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737980 (E_RNA) where: Base-Base interactions energy: -393.597 where: short stacking energy: -153.545 Base-Backbone interact. energy: 1.653 local terms energy: -158.794534 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -546.342555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570056 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.000 local terms energy: -154.909260 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.023 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: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -535.693568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.693568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934504 (E_RNA) where: Base-Base interactions energy: -385.280 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.295 local terms energy: -150.359601 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.155 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: 296 Temperature: 1.150000 Total energy: -519.832741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.832741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.039990 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.161 local terms energy: -136.252204 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -43.513 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -516.478901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.478901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.758983 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -144.646 Base-Backbone interact. energy: 1.333 local terms energy: -141.105329 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -508.081356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.535558 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.006 local terms energy: -137.046780 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -47.384 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -492.503802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.503802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870431 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -132.752 Base-Backbone interact. energy: 1.517 local terms energy: -126.854068 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -454.526138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.526138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.059443 (E_RNA) where: Base-Base interactions energy: -337.927 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.593 local terms energy: -116.539129 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -35.005 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -565.264266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541057 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -154.936 Base-Backbone interact. energy: 0.248 local terms energy: -156.076501 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -565.545348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.545348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000387 (E_RNA) where: Base-Base interactions energy: -404.037 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.391 local terms energy: -161.571742 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.162 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -545.410478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603255 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.003 local terms energy: -150.489743 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -47.550 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: 297 Temperature: 1.050000 Total energy: -546.772767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.772767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936838 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.141 local terms energy: -156.392638 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.141 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -549.803712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.803712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.113269 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.165 local terms energy: -159.079913 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -510.336939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.336939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.680276 (E_RNA) where: Base-Base interactions energy: -382.028 where: short stacking energy: -143.858 Base-Backbone interact. energy: 0.458 local terms energy: -129.110797 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -43.029 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -527.123479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.123479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.187749 (E_RNA) where: Base-Base interactions energy: -389.691 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.280 local terms energy: -137.217033 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -47.013 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -493.669162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.669162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914807 (E_RNA) where: Base-Base interactions energy: -357.679 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.886 local terms energy: -136.349982 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -511.717098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.717098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.223562 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.133 local terms energy: -132.952813 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -450.130417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.130417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.065804 (E_RNA) where: Base-Base interactions energy: -335.191 where: short stacking energy: -125.948 Base-Backbone interact. energy: 10.864 local terms energy: -127.738551 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -33.395 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -575.439459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.536004 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.002 local terms energy: -160.965953 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.938 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -563.498654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.997241 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.001 local terms energy: -162.555515 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -548.736034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.188640 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.006 local terms energy: -154.794668 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -546.839121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.839121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259045 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.068 local terms energy: -163.695677 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.901 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: 298 Temperature: 1.100000 Total energy: -537.322074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.322074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396431 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.004 local terms energy: -158.311024 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -517.353384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.353384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.829466 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.030 local terms energy: -143.436662 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -513.841761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.170804 (E_RNA) where: Base-Base interactions energy: -374.914 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.208 local terms energy: -139.089339 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -509.010274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.273080 (E_RNA) where: Base-Base interactions energy: -373.197 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.018 local terms energy: -138.501495 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -489.059305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.530343 (E_RNA) where: Base-Base interactions energy: -349.094 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.019 local terms energy: -140.416910 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -43.178 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: 298 Temperature: 1.350000 Total energy: -434.551671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.551671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.362915 (E_RNA) where: Base-Base interactions energy: -326.038 where: short stacking energy: -116.447 Base-Backbone interact. energy: 3.174 local terms energy: -113.498213 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -563.646559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862742 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.590 local terms energy: -155.470715 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.797 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -559.771968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370197 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.002 local terms energy: -162.710916 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -567.541920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688351 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.004 local terms energy: -163.612381 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -47.696 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -543.429742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.429742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229561 (E_RNA) where: Base-Base interactions energy: -386.532 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.003 local terms energy: -157.695341 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -539.041473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166574 (E_RNA) where: Base-Base interactions energy: -385.557 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.017 local terms energy: -153.592102 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -45.172 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: 299 Temperature: 1.150000 Total energy: -517.945044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.945044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.044402 (E_RNA) where: Base-Base interactions energy: -379.159 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.569 local terms energy: -138.739520 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -514.308358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.308358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.163591 (E_RNA) where: Base-Base interactions energy: -371.064 where: short stacking energy: -140.494 Base-Backbone interact. energy: 0.133 local terms energy: -144.232729 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -511.508323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.508323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.942838 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.136 local terms energy: -135.540396 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -516.880789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.880789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.242687 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.087 local terms energy: -135.784599 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.362 (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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -418.212072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.212072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.240146 (E_RNA) where: Base-Base interactions energy: -297.918 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.030 local terms energy: -125.291910 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -563.546608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636028 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.009 local terms energy: -153.794621 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -556.101866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489998 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.164 local terms energy: -153.402843 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -554.568265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.693458 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.001 local terms energy: -157.522044 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -547.296141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.296141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.904777 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.009 local terms energy: -149.700591 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.171 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -541.541174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.810488 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.019 local terms energy: -152.456474 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -523.446029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.446029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.699411 (E_RNA) where: Base-Base interactions energy: -383.443 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.361 local terms energy: -141.083206 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -510.167098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.213182 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.244 local terms energy: -131.438240 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -496.674899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.674899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346399 (E_RNA) where: Base-Base interactions energy: -359.810 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.034 local terms energy: -140.893762 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -513.908161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.908161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.263215 (E_RNA) where: Base-Base interactions energy: -370.891 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.598 local terms energy: -144.209882 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -436.363294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.363294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.983230 (E_RNA) where: Base-Base interactions energy: -319.994 where: short stacking energy: -113.279 Base-Backbone interact. energy: -1.216 local terms energy: -116.773049 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -31.734 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: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -564.998277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174072 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.070 local terms energy: -166.333273 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.397 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -563.242772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.432924 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.062 local terms energy: -162.799847 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.850 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: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -545.254918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755142 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.010 local terms energy: -156.265447 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.753 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -548.328717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461741 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.002 local terms energy: -152.105030 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -49.073 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -556.562577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792573 (E_RNA) where: Base-Base interactions energy: -403.821 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.814 local terms energy: -152.157781 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -526.221092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.221092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510503 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.042 local terms energy: -146.700094 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -512.011590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.011590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.519014 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.294 local terms energy: -141.352534 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -528.137875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.137875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.440205 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.002 local terms energy: -139.684827 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -501.744079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.995476 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.113 local terms energy: -144.119917 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -40.824 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -439.934068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.934068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.791018 (E_RNA) where: Base-Base interactions energy: -335.229 where: short stacking energy: -128.119 Base-Backbone interact. energy: 0.855 local terms energy: -106.416581 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -29.280 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: 302 Temperature: 0.900000 Total energy: -570.166811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.331038 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.001 local terms energy: -164.620222 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -557.157851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.752736 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.012 local terms energy: -156.987220 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.431 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: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -552.021435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369123 (E_RNA) where: Base-Base interactions energy: -400.575 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.000 local terms energy: -151.793547 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -551.478846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.478846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737399 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.157 local terms energy: -156.872156 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -46.715 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: 302 Temperature: 1.100000 Total energy: -514.674458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.674458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.535873 (E_RNA) where: Base-Base interactions energy: -367.530 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.045 local terms energy: -149.763400 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -526.965412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.965412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.408654 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.239 local terms energy: -138.585727 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -516.595677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.126581 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.022 local terms energy: -137.770854 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -45.160 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -498.315051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.315051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.877646 (E_RNA) where: Base-Base interactions energy: -368.890 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.822 local terms energy: -130.005892 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -488.954856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.954856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.814692 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.063 local terms energy: -124.318756 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -456.476967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.476967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.832027 (E_RNA) where: Base-Base interactions energy: -326.919 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.112 local terms energy: -130.801619 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 1.355 (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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -562.003320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484521 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.049 local terms energy: -173.277972 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -552.790655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.790655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831115 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.016 local terms energy: -146.808407 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.040 (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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -549.167886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.167886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.205871 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.001 local terms energy: -148.917541 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -556.687114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722891 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.001 local terms energy: -163.142606 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -509.528883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.528883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.220750 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.117 local terms energy: -130.528169 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -44.899 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -538.407060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.581953 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.170 local terms energy: -156.359275 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -518.561419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.561419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.120202 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.158 local terms energy: -143.653523 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -498.586024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.586024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.949662 (E_RNA) where: Base-Base interactions energy: -359.345 where: short stacking energy: -142.894 Base-Backbone interact. energy: 0.078 local terms energy: -140.162243 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -503.120661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.120661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.327773 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -142.831 Base-Backbone interact. energy: -0.621 local terms energy: -132.769623 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -438.211976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.211976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.228864 (E_RNA) where: Base-Base interactions energy: -317.621 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.359 local terms energy: -124.249181 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -557.420530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549710 (E_RNA) where: Base-Base interactions energy: -401.357 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.007 local terms energy: -156.205875 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -560.267614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.601329 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.001 local terms energy: -161.479568 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -564.912775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253633 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.174 local terms energy: -159.940484 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -52.654 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -540.541487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.541487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.695736 (E_RNA) where: Base-Base interactions energy: -384.578 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.048 local terms energy: -156.069876 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -42.468 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -535.205458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341274 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.007 local terms energy: -147.124867 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -46.585 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -525.996814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.996814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.348758 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.355 local terms energy: -150.802459 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -511.218565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.218565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.570570 (E_RNA) where: Base-Base interactions energy: -378.626 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.222 local terms energy: -132.722524 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -45.024 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: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -508.361336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.361336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931096 (E_RNA) where: Base-Base interactions energy: -374.892 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.103 local terms energy: -133.935232 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -44.642 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -481.379142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.379142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.101440 (E_RNA) where: Base-Base interactions energy: -355.866 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.276 local terms energy: -125.959227 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -37.292 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -452.876534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.876534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.310493 (E_RNA) where: Base-Base interactions energy: -336.356 where: short stacking energy: -120.151 Base-Backbone interact. energy: -0.241 local terms energy: -116.713673 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -557.189428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.189428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507208 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.002 local terms energy: -155.168133 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -47.830 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -562.594870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730720 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.004 local terms energy: -154.664835 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -51.090 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: 305 Temperature: 1.000000 Total energy: -554.925961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058131 (E_RNA) where: Base-Base interactions energy: -402.768 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.004 local terms energy: -156.485351 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -554.647580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718932 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.600 local terms energy: -156.157997 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -536.000346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.000346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.940339 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.002 local terms energy: -153.214374 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -46.254 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -532.508096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.508096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.034874 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.007 local terms energy: -155.453981 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -513.350823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.350823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.641062 (E_RNA) where: Base-Base interactions energy: -373.202 where: short stacking energy: -144.598 Base-Backbone interact. energy: 0.585 local terms energy: -141.024726 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -515.019223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.019223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.267148 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.001 local terms energy: -135.676090 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -504.319982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.319982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558022 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.077 local terms energy: -137.069464 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -446.620452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.620452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.393753 (E_RNA) where: Base-Base interactions energy: -325.269 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.035 local terms energy: -125.089736 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 3.773 (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: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -576.451104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863175 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.001 local terms energy: -166.202699 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -564.998342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419392 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.002 local terms energy: -161.854795 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -552.509148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797916 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.001 local terms energy: -159.643589 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -542.802882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.802882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283276 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.003 local terms energy: -152.906083 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -44.259 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -542.767898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.767898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119390 (E_RNA) where: Base-Base interactions energy: -381.643 where: short stacking energy: -150.025 Base-Backbone interact. energy: 0.078 local terms energy: -162.926551 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -526.037150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.037150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.483628 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.055 local terms energy: -151.304475 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -44.395 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: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -528.595103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.595103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.083040 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.004 local terms energy: -146.726715 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.600 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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -517.816015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.816015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191226 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.036 local terms energy: -135.433400 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -491.750839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.731086 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.010 local terms energy: -140.847580 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -460.098677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.098677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.671982 (E_RNA) where: Base-Base interactions energy: -333.205 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.515 local terms energy: -127.021766 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.573 (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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -572.120586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.587147 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.003 local terms energy: -163.804523 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.097 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -555.768635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347281 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.004 local terms energy: -156.604736 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -547.681869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.681869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126744 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.142 local terms energy: -156.034996 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -538.821430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.821430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344773 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.244 local terms energy: -150.671717 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -44.445 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -530.798451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023637 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.010 local terms energy: -142.045208 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -521.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.321902 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -140.924 Base-Backbone interact. energy: -0.026 local terms energy: -143.890875 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -45.749 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -518.635518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.635518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.966428 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.000 local terms energy: -143.069114 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -45.154 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -490.414149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.414149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.742119 (E_RNA) where: Base-Base interactions energy: -361.907 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.062 local terms energy: -128.772856 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -42.593 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -510.549134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.549134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.399272 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.002 local terms energy: -128.788562 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -469.645322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.938023 (E_RNA) where: Base-Base interactions energy: -346.781 where: short stacking energy: -136.102 Base-Backbone interact. energy: 0.868 local terms energy: -124.025120 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -36.439 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -569.599965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316643 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.001 local terms energy: -162.739000 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.318 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: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -552.031437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.031437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535912 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.003 local terms energy: -149.267876 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -548.074347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.252575 (E_RNA) where: Base-Base interactions energy: -394.627 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.014 local terms energy: -153.611596 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -542.951246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359426 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.007 local terms energy: -161.693427 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -538.754316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147284 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.005 local terms energy: -152.175994 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.930 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -525.891260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.891260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267118 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.255 local terms energy: -138.549118 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -507.064999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.064999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.802993 (E_RNA) where: Base-Base interactions energy: -369.411 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.633 local terms energy: -137.759352 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -512.201213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.201213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.345114 (E_RNA) where: Base-Base interactions energy: -367.670 where: short stacking energy: -135.823 Base-Backbone interact. energy: 0.498 local terms energy: -145.173220 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -458.764104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.764104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.719646 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -129.085 Base-Backbone interact. energy: 1.870 local terms energy: -119.860514 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -37.064 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -488.806531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.806531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.432965 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.121 local terms energy: -138.228729 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -39.120 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -573.595882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680702 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.000 local terms energy: -163.406185 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -562.755192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.755192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.142699 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.211 local terms energy: -157.390054 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -550.944576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.944576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.076496 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.636 local terms energy: -159.081669 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -543.112425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.264835 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.388 local terms energy: -150.079122 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -46.235 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -537.325686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.671897 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.000 local terms energy: -156.824626 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.185 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -528.970053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.619287 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.002 local terms energy: -145.504365 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -514.924434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.924434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046918 (E_RNA) where: Base-Base interactions energy: -380.858 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.001 local terms energy: -134.905498 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -482.975196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.975196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.120756 (E_RNA) where: Base-Base interactions energy: -351.442 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.660 local terms energy: -132.019248 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -497.490192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.490192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.677232 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.044 local terms energy: -123.635228 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -43.654 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -508.608456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.970929 (E_RNA) where: Base-Base interactions energy: -374.222 where: short stacking energy: -142.032 Base-Backbone interact. energy: 0.396 local terms energy: -136.852473 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -569.275890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.473309 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.001 local terms energy: -163.530282 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -565.201706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364376 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.021 local terms energy: -165.668718 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -554.563303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.563303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829153 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.014 local terms energy: -152.724491 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -543.727990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.982324 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -154.460 Base-Backbone interact. energy: 0.726 local terms energy: -157.746661 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -47.314 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -544.090294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.090294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242287 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.001 local terms energy: -156.605383 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -520.698422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.698422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.585013 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.002 local terms energy: -147.413306 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.261 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -524.472306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.472306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.894135 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.054 local terms energy: -148.037210 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -45.808 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -478.145241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.145241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.620841 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -135.479 Base-Backbone interact. energy: 0.685 local terms energy: -127.441512 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -499.626816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.626816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423283 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.035 local terms energy: -136.447630 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -493.488598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.488598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.874014 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.004 local terms energy: -125.556469 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -40.627 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -568.158047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184377 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.019 local terms energy: -159.155295 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -551.004821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583373 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.045 local terms energy: -148.226282 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -556.936146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.250488 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.075 local terms energy: -161.781327 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -555.147744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.147744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.169642 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.021 local terms energy: -151.084172 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -542.913873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.913873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.262561 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -160.669 Base-Backbone interact. energy: 0.751 local terms energy: -150.477131 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -516.160707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.160707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.130364 (E_RNA) where: Base-Base interactions energy: -375.083 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.029 local terms energy: -142.018218 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -530.836377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.836377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973247 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.028 local terms energy: -149.520577 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.964 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -507.082634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.082634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.611496 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -140.134 Base-Backbone interact. energy: 1.989 local terms energy: -137.974867 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -46.208 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -474.643507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.643507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.994852 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -124.514 Base-Backbone interact. energy: 2.497 local terms energy: -133.358177 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -36.118 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -492.142469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.142469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.677581 (E_RNA) where: Base-Base interactions energy: -360.500 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.176 local terms energy: -132.001621 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -38.941 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -559.540860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.580778 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.002 local terms energy: -157.080747 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -570.072223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270590 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.001 local terms energy: -170.096879 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -52.495 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -560.265626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.265626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.310836 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.008 local terms energy: -155.893361 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -550.680706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.680706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.813092 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.002 local terms energy: -157.826012 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -46.575 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -522.301794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.836232 (E_RNA) where: Base-Base interactions energy: -388.596 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.009 local terms energy: -134.230711 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -40.190 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -536.125632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.125632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294986 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.001 local terms energy: -147.404335 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -46.704 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -528.382897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.382897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.127293 (E_RNA) where: Base-Base interactions energy: -381.061 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.009 local terms energy: -148.057026 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -46.929 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -519.728414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.054589 (E_RNA) where: Base-Base interactions energy: -371.291 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.004 local terms energy: -148.840416 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -488.737129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.737129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.093205 (E_RNA) where: Base-Base interactions energy: -349.042 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.512 local terms energy: -140.538741 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -44.228 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -451.714072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.714072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244072 (E_RNA) where: Base-Base interactions energy: -331.159 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.482 local terms energy: -121.602934 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -574.576938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674070 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.291 local terms energy: -166.684214 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -553.921569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.921569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452750 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.058 local terms energy: -157.229423 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -554.190472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.190472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.572653 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.040 local terms energy: -166.501634 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -534.676401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.676401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.973141 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.063 local terms energy: -142.647926 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -44.807 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -536.352834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.352834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547691 (E_RNA) where: Base-Base interactions energy: -391.017 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.001 local terms energy: -145.529491 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -538.384847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567046 (E_RNA) where: Base-Base interactions energy: -387.902 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.006 local terms energy: -150.658800 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.629 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -519.094388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.094388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.880215 (E_RNA) where: Base-Base interactions energy: -371.817 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.289 local terms energy: -147.774714 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.843 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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -519.412471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.412471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.604891 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.057 local terms energy: -137.671844 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -489.840710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.161837 (E_RNA) where: Base-Base interactions energy: -371.967 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.002 local terms energy: -118.192615 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -402.960693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.960693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.177381 (E_RNA) where: Base-Base interactions energy: -293.451 where: short stacking energy: -114.654 Base-Backbone interact. energy: 0.547 local terms energy: -117.341761 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 7.217 (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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -570.518113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.617650 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.189 local terms energy: -159.757809 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -557.943137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132166 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -161.876 Base-Backbone interact. energy: 0.132 local terms energy: -157.423184 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -554.354435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.354435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903341 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.155 local terms energy: -162.403977 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -554.074406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.074406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233017 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.420 local terms energy: -154.414665 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -45.858 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: 314 Temperature: 1.100000 Total energy: -549.671613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892338 (E_RNA) where: Base-Base interactions energy: -398.104 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.081 local terms energy: -152.092000 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -531.074793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.074793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.287063 (E_RNA) where: Base-Base interactions energy: -387.283 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.001 local terms energy: -144.003518 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -508.571386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.571386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.611579 (E_RNA) where: Base-Base interactions energy: -379.416 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.211 local terms energy: -130.171117 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -511.990564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.990564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.408030 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.055 local terms energy: -140.661831 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -514.614943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.614943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.837421 (E_RNA) where: Base-Base interactions energy: -376.449 where: short stacking energy: -144.259 Base-Backbone interact. energy: -0.416 local terms energy: -138.680841 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -416.972428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.972428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.772556 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -107.982 Base-Backbone interact. energy: -0.319 local terms energy: -113.591024 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -565.000806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180806 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.031 local terms energy: -161.059818 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -546.031151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.760374 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.280 local terms energy: -154.196675 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -564.173169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466442 (E_RNA) where: Base-Base interactions energy: -400.851 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.005 local terms energy: -163.610172 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -46.622 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -542.419218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080037 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.005 local terms energy: -156.958004 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -548.163060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497111 (E_RNA) where: Base-Base interactions energy: -390.462 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.291 local terms energy: -157.744013 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -537.710114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.326076 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.211 local terms energy: -152.968703 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -514.117692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.117692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.621616 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.003 local terms energy: -133.848733 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -513.191545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.664415 (E_RNA) where: Base-Base interactions energy: -361.654 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.102 local terms energy: -151.909050 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -41.617 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -505.622714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.913428 (E_RNA) where: Base-Base interactions energy: -372.063 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.293 local terms energy: -134.380007 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -417.445351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.445351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.636936 (E_RNA) where: Base-Base interactions energy: -294.106 where: short stacking energy: -108.973 Base-Backbone interact. energy: 0.647 local terms energy: -127.177196 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -561.603576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.942335 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.023 local terms energy: -157.416566 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -562.676648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186387 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.175 local terms energy: -163.842272 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -559.845146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238697 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.001 local terms energy: -157.701570 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -558.742231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.742231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895909 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.003 local terms energy: -162.168164 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -542.359687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.521957 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.033 local terms energy: -144.976854 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -524.592549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.592549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.860753 (E_RNA) where: Base-Base interactions energy: -375.831 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.011 local terms energy: -149.647821 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -518.446083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.446083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.906980 (E_RNA) where: Base-Base interactions energy: -380.943 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.040 local terms energy: -138.072499 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -502.799289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.244042 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.078 local terms energy: -125.838422 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -503.203614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.203614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.605533 (E_RNA) where: Base-Base interactions energy: -355.112 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.084 local terms energy: -148.409806 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -41.819 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: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -406.805045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.805045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.159189 (E_RNA) where: Base-Base interactions energy: -303.499 where: short stacking energy: -124.052 Base-Backbone interact. energy: -0.134 local terms energy: -115.525531 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -551.476506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.061325 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.002 local terms energy: -150.713323 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -565.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791080 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.043 local terms energy: -162.231435 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -549.176721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550976 (E_RNA) where: Base-Base interactions energy: -393.027 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.016 local terms energy: -156.508062 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -544.359770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.359770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698926 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.021 local terms energy: -148.712077 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -541.433806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809575 (E_RNA) where: Base-Base interactions energy: -390.512 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.001 local terms energy: -153.921882 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -529.418220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.418220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629591 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.298 local terms energy: -141.216223 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -532.895165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.895165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284354 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.004 local terms energy: -153.262119 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -517.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.471810 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.062 local terms energy: -143.002314 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -44.325 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: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -508.543820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.543820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.944501 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.021 local terms energy: -137.525783 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -45.066 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: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -426.986991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.986991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.238730 (E_RNA) where: Base-Base interactions energy: -324.433 where: short stacking energy: -115.607 Base-Backbone interact. energy: 0.698 local terms energy: -105.503604 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -572.823093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920900 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -162.076 Base-Backbone interact. energy: 0.658 local terms energy: -165.035881 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -547.842275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.842275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009640 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.157 local terms energy: -153.093689 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -46.168 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -545.009255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.009255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122554 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.000 local terms energy: -153.493549 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -544.660333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880562 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.362 local terms energy: -152.514601 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -51.620 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -536.177221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.177221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.892316 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.032 local terms energy: -145.160936 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -45.362 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -524.416982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898607 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.004 local terms energy: -146.314379 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -533.670689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.670689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.304986 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.579 local terms energy: -146.247536 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -517.494742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.494742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.896599 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.001 local terms energy: -138.952894 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.100 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -423.234822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.234822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.342999 (E_RNA) where: Base-Base interactions energy: -307.228 where: short stacking energy: -118.363 Base-Backbone interact. energy: 1.588 local terms energy: -124.052224 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -488.797941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.569473 (E_RNA) where: Base-Base interactions energy: -365.913 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.487 local terms energy: -124.168859 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -575.429365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707957 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.042 local terms energy: -166.812760 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.110 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -568.065915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329279 (E_RNA) where: Base-Base interactions energy: -402.397 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.007 local terms energy: -166.150038 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -543.945054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.247532 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.164 local terms energy: -149.674756 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -541.550575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.550575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821956 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.002 local terms energy: -149.268261 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -542.998850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.230349 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.007 local terms energy: -144.885549 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -45.642 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: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -530.317660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.511264 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.012 local terms energy: -144.012554 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -48.260 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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -507.130568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465536 (E_RNA) where: Base-Base interactions energy: -364.350 where: short stacking energy: -134.154 Base-Backbone interact. energy: -0.110 local terms energy: -143.005231 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -39.511 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -510.133260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.133260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294141 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -142.015 Base-Backbone interact. energy: -0.005 local terms energy: -141.415523 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -44.105 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -453.167662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.167662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.090336 (E_RNA) where: Base-Base interactions energy: -332.682 where: short stacking energy: -119.919 Base-Backbone interact. energy: -1.131 local terms energy: -121.277153 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -491.117613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.117613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.325649 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.706 local terms energy: -136.879977 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -39.526 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -571.775695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883968 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.141 local terms energy: -157.689361 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -50.556 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -551.573887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.588007 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.045 local terms energy: -153.826956 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -555.753108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.753108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937177 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.649 local terms energy: -155.254915 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -540.514567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125556 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.220 local terms energy: -153.196626 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -46.181 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -542.088452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.088452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977174 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.001 local terms energy: -148.540948 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.909 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -552.765390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816407 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.173 local terms energy: -158.886907 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.063 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -524.953472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.953472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.665484 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -140.810 Base-Backbone interact. energy: 0.042 local terms energy: -147.088041 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -46.471 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -515.765050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.765050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.247981 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.028 local terms energy: -129.181806 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -44.460 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -479.729633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.840450 (E_RNA) where: Base-Base interactions energy: -346.531 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.065 local terms energy: -133.244566 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -39.527 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -446.463712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.463712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.681458 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.293 local terms energy: -118.193164 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -570.124592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323188 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.098 local terms energy: -155.001940 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.713 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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -569.707234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.831649 (E_RNA) where: Base-Base interactions energy: -408.461 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.125 local terms energy: -161.245228 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.121 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -552.503310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.503310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639584 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.002 local terms energy: -152.753452 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -541.265805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.265805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.539550 (E_RNA) where: Base-Base interactions energy: -390.343 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.004 local terms energy: -151.191826 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -541.285383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.687674 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.003 local terms energy: -146.460240 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -532.456635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.456635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642197 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.156 local terms energy: -148.474862 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.400 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -541.038943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.038943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.293269 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.000 local terms energy: -157.029370 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.546 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -499.165995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.881511 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -130.262 Base-Backbone interact. energy: 1.965 local terms energy: -144.178757 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -40.343 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -487.360363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.360363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.819968 (E_RNA) where: Base-Base interactions energy: -351.168 where: short stacking energy: -135.181 Base-Backbone interact. energy: 0.495 local terms energy: -137.146533 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -443.109713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.109713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.857583 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.145 local terms energy: -126.303176 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -35.887 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -583.952802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142763 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.003 local terms energy: -168.777705 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -569.998002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252976 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.000 local terms energy: -165.272121 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -561.857084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.423808 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.366 local terms energy: -160.309921 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -539.996805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.996805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401328 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.001 local terms energy: -154.422042 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -540.514803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.704256 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.002 local terms energy: -152.894401 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -44.421 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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -528.389207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.389207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780993 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.002 local terms energy: -154.467231 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -532.388688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.388688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.917486 (E_RNA) where: Base-Base interactions energy: -379.687 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.002 local terms energy: -153.228475 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -484.314008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.314008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.345293 (E_RNA) where: Base-Base interactions energy: -357.893 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.047 local terms energy: -128.405437 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -47.792 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -492.484888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520218 (E_RNA) where: Base-Base interactions energy: -361.469 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.081 local terms energy: -131.970921 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -45.159 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -485.441681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.441681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.257813 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.334 local terms energy: -131.968973 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -571.683488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863636 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.001 local terms energy: -159.289312 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -561.591509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.591509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885426 (E_RNA) where: Base-Base interactions energy: -394.206 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.009 local terms energy: -167.670455 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.743 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -559.676707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990073 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.005 local terms energy: -161.338475 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.773 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -551.140709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760980 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.212 local terms energy: -159.654969 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.448 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -525.337618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.337618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874905 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.535 local terms energy: -142.523855 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -529.265875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.265875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752923 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.026 local terms energy: -149.887244 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -43.446 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -522.682247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.682247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.070865 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -139.533 Base-Backbone interact. energy: -0.125 local terms energy: -157.622929 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -497.310145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.310145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.742276 (E_RNA) where: Base-Base interactions energy: -355.936 where: short stacking energy: -129.633 Base-Backbone interact. energy: 2.075 local terms energy: -143.880371 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -489.105718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.105718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.359859 (E_RNA) where: Base-Base interactions energy: -365.584 where: short stacking energy: -133.051 Base-Backbone interact. energy: -0.037 local terms energy: -123.739223 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -494.376248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.376248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.516485 (E_RNA) where: Base-Base interactions energy: -351.112 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.345 local terms energy: -144.059613 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -568.130155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466223 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -161.365743 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.726 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -562.571879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162810 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.287 local terms energy: -156.598425 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -550.880196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.267522 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.005 local terms energy: -153.589022 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -547.830373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.301259 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.011 local terms energy: -154.018640 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -47.520 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -529.982663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.982663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052876 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.092 local terms energy: -144.997581 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -44.031 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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -519.308770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.308770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652359 (E_RNA) where: Base-Base interactions energy: -374.599 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.002 local terms energy: -145.051214 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -520.408281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.408281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.724008 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -146.385 Base-Backbone interact. energy: 0.099 local terms energy: -137.696989 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.650 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -492.395984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.395984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.812594 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.001 local terms energy: -131.628455 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -41.612 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -502.167958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.167958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.492616 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.100 local terms energy: -137.086243 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -41.579 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -502.684787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.684787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.075645 (E_RNA) where: Base-Base interactions energy: -362.040 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.015 local terms energy: -141.019874 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -569.915059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924953 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.152 local terms energy: -155.944760 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -567.547440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671155 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.000 local terms energy: -168.921054 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -51.146 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -544.788934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.788934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.878463 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.001 local terms energy: -157.980353 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -548.748921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923856 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.001 local terms energy: -147.385852 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -47.395 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -546.985508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.985508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.248148 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.332 local terms energy: -146.075009 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -521.483254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.483254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959188 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.012 local terms energy: -139.539415 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -46.289 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -516.384685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.773275 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.005 local terms energy: -137.460783 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -511.368041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.368041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810725 (E_RNA) where: Base-Base interactions energy: -378.976 where: short stacking energy: -145.126 Base-Backbone interact. energy: 0.104 local terms energy: -132.938736 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -502.703175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.703175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.080383 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.042 local terms energy: -142.888607 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -475.356507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.968498 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.013 local terms energy: -119.831047 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -560.548102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.796075 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.587 local terms energy: -161.954696 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.743 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -563.936150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031345 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.559 local terms energy: -158.714442 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -569.069073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645301 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.130 local terms energy: -167.751122 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.109 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -551.487683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.706317 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.001 local terms energy: -154.681184 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -542.479280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118214 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.007 local terms energy: -159.251432 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -46.514 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: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -538.230865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.707518 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -151.242 Base-Backbone interact. energy: 0.691 local terms energy: -150.246519 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -513.937113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.177864 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -144.991 Base-Backbone interact. energy: 0.271 local terms energy: -135.732752 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -44.620 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -521.576695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.576695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924005 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.015 local terms energy: -144.535821 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -44.644 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -490.200340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.200340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.723132 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.010 local terms energy: -124.853738 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -484.777695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.029086 (E_RNA) where: Base-Base interactions energy: -363.927 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.133 local terms energy: -121.356446 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.251 (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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -564.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441030 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.427 local terms energy: -156.862572 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -562.758275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013815 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.010 local terms energy: -160.686823 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -551.504258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.912237 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.000 local terms energy: -156.024760 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -542.215453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.215453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.407493 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.001 local terms energy: -147.428732 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -46.614 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -550.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460485 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.013 local terms energy: -153.026878 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -518.238167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.238167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.446326 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -141.892 Base-Backbone interact. energy: -0.003 local terms energy: -141.941198 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -510.949581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.949581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.447764 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.053 local terms energy: -142.055926 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -44.002 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -478.813646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.813646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.320316 (E_RNA) where: Base-Base interactions energy: -356.093 where: short stacking energy: -134.719 Base-Backbone interact. energy: 1.353 local terms energy: -125.580087 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -507.138878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.138878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.800229 (E_RNA) where: Base-Base interactions energy: -374.306 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.504 local terms energy: -132.990555 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -490.550939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.550939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.871463 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.335 local terms energy: -147.735956 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 3.321 (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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -558.155520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.155520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.512327 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.206 local terms energy: -157.373088 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -45.625 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -559.821480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.821480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190903 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.000 local terms energy: -156.718528 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -549.799528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.799528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358645 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.009 local terms energy: -158.414396 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -545.388552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.388552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.845287 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.306 local terms energy: -155.766106 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -47.701 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -542.980011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.980011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.146265 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.182 local terms energy: -146.866830 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -541.127367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.127367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.562492 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.006 local terms energy: -154.349688 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -49.341 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -524.431178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.600212 (E_RNA) where: Base-Base interactions energy: -375.935 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.090 local terms energy: -148.576079 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -44.442 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -476.486124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.486124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.037797 (E_RNA) where: Base-Base interactions energy: -345.343 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.093 local terms energy: -131.600981 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -510.821562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.063103 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.003 local terms energy: -137.087929 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -43.839 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -487.773551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.773551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.889993 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.139 local terms energy: -135.297824 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -565.586962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.586962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906740 (E_RNA) where: Base-Base interactions energy: -406.798 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.044 local terms energy: -159.064554 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -557.859091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175732 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.002 local terms energy: -159.523627 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -557.505098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.505098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705699 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.637 local terms energy: -159.232836 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -541.825156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.825156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210723 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.049 local terms energy: -153.500677 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -45.773 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -526.216111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.216111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866144 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.595 local terms energy: -140.225356 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -46.968 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: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -528.178506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.776827 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.111 local terms energy: -143.218647 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -514.849787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.849787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969791 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.003 local terms energy: -134.120193 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -521.040547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.040547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.309794 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -145.739 Base-Backbone interact. energy: 0.069 local terms energy: -144.199500 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -488.337725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.062282 (E_RNA) where: Base-Base interactions energy: -362.200 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.046 local terms energy: -126.816892 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -43.335 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -477.975198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.975198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.272239 (E_RNA) where: Base-Base interactions energy: -349.506 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.768 local terms energy: -127.998276 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -38.701 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -568.540334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745626 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.290 local terms energy: -161.906822 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -555.391424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545078 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.041 local terms energy: -156.104967 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -556.119698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.119698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326017 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.008 local terms energy: -169.185107 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -549.918167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585898 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -156.962 Base-Backbone interact. energy: -1.213 local terms energy: -154.566657 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.398 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: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -539.582835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.582835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.053421 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.049 local terms energy: -155.659259 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -529.182042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.182042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406633 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.001 local terms energy: -148.655386 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.564 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -539.265173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.265173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.401148 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.158 local terms energy: -142.259378 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -517.330281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132630 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.007 local terms energy: -146.850054 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -492.227734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.227734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.573011 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.006 local terms energy: -133.003738 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -44.301 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -473.594749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.594749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.123578 (E_RNA) where: Base-Base interactions energy: -345.282 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.018 local terms energy: -128.823353 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -43.366 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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -561.286608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.286608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381715 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.024 local terms energy: -160.737157 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -47.523 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -556.429172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.775567 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.639 local terms energy: -157.786155 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.441 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -554.870893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.870893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998060 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.291 local terms energy: -156.451921 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -44.839 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -545.768812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.768812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.105229 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.003 local terms energy: -148.788585 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.336 (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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -537.771876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.771876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.692859 (E_RNA) where: Base-Base interactions energy: -388.204 where: short stacking energy: -143.372 Base-Backbone interact. energy: -0.579 local terms energy: -149.909553 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -46.547 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -530.928910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.928910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.168921 (E_RNA) where: Base-Base interactions energy: -378.834 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.009 local terms energy: -153.325869 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -515.604130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.604130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.864612 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.067 local terms energy: -143.021988 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -43.892 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: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -502.966698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.966698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.464839 (E_RNA) where: Base-Base interactions energy: -367.825 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.006 local terms energy: -135.633027 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -45.298 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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -492.181897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.181897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745193 (E_RNA) where: Base-Base interactions energy: -360.267 where: short stacking energy: -138.796 Base-Backbone interact. energy: -1.197 local terms energy: -131.281303 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -486.684693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.684693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.815029 (E_RNA) where: Base-Base interactions energy: -347.974 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.757 local terms energy: -138.084353 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -42.385 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -564.228499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380907 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.042 local terms energy: -166.257435 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -565.834051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959485 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -153.924309 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -546.789560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024401 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.011 local terms energy: -152.361236 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -43.167 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -548.606878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938768 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -155.997 Base-Backbone interact. energy: 0.092 local terms energy: -154.418615 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -542.828252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.828252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894528 (E_RNA) where: Base-Base interactions energy: -388.721 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.049 local terms energy: -154.125019 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.975 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: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -525.897566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.897566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.169038 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -143.301 Base-Backbone interact. energy: 0.498 local terms energy: -144.979925 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -43.541 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: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -509.150791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.150791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.047341 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.016 local terms energy: -132.978545 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -517.353601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.353601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.665271 (E_RNA) where: Base-Base interactions energy: -373.844 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.135 local terms energy: -143.686573 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -41.852 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -494.375342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.375342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502820 (E_RNA) where: Base-Base interactions energy: -366.804 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.084 local terms energy: -127.646212 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.127 (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: 332 Temperature: 1.350000 Total energy: -480.504595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.072888 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.051 local terms energy: -130.291420 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -558.784437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.784437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261454 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.122 local terms energy: -163.427030 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.477 (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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -576.612988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.612988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.835030 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.002 local terms energy: -173.047773 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -548.540196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.540196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.324313 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.124 local terms energy: -152.300348 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -46.553 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: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -545.834172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.834172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055229 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.010 local terms energy: -158.849017 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -524.619468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.114499 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.106 local terms energy: -140.233575 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -522.966854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.966854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248439 (E_RNA) where: Base-Base interactions energy: -379.635 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.077 local terms energy: -143.536043 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -47.854 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: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -519.148079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.554030 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.201 local terms energy: -141.266976 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -40.920 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: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -504.408501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.408501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.613825 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.159 local terms energy: -134.209406 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -45.452 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: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -512.095726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.386910 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.058 local terms energy: -135.750255 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -508.179810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.179810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.596575 (E_RNA) where: Base-Base interactions energy: -365.376 where: short stacking energy: -137.291 Base-Backbone interact. energy: -0.027 local terms energy: -143.482905 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -576.096308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.652163 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.021 local terms energy: -170.375497 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -548.251955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.251955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568357 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.063 local terms energy: -157.336462 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -548.641054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.154584 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.014 local terms energy: -153.963114 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -51.769 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -550.469399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.469399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753903 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.219 local terms energy: -150.983339 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -538.282372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.282372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622842 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.144 local terms energy: -146.623861 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -516.757761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212839 (E_RNA) where: Base-Base interactions energy: -377.210 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.000 local terms energy: -140.002616 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -46.217 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -530.362610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721812 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.061 local terms energy: -151.128349 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -500.678004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.678004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364445 (E_RNA) where: Base-Base interactions energy: -352.294 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.055 local terms energy: -149.763788 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -506.236574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.236574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569554 (E_RNA) where: Base-Base interactions energy: -369.598 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.189 local terms energy: -137.029279 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -484.776494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.776494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.592479 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.169 local terms energy: -129.234952 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -565.713481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.713481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998744 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.876 local terms energy: -161.474549 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.418 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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -569.078631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404871 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.189937 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -51.363 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -553.273326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786286 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.002 local terms energy: -161.959579 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -534.154459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.154459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.301889 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.004 local terms energy: -153.737663 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -44.712 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -531.638418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.638418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842031 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -148.719 Base-Backbone interact. energy: 1.153 local terms energy: -137.738966 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -507.538432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.538432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752660 (E_RNA) where: Base-Base interactions energy: -370.677 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.219 local terms energy: -136.857181 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -513.067716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.067716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.381384 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.552 local terms energy: -140.651317 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -510.943019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443949 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.314 local terms energy: -135.206536 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -514.837062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.837062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156034 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.012 local terms energy: -143.002168 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -486.874337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.874337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670632 (E_RNA) where: Base-Base interactions energy: -351.895 where: short stacking energy: -130.015 Base-Backbone interact. energy: -0.015 local terms energy: -135.760234 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -570.457186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.457186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826037 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.003 local terms energy: -159.235965 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.009 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -572.285828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389528 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.003 local terms energy: -158.436905 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -51.956 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: 336 Temperature: 1.000000 Total energy: -542.714267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.542497 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.001 local terms energy: -154.560620 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -543.713158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.713158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773795 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.012 local terms energy: -155.163265 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -541.156219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.156219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.486507 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.001 local terms energy: -145.540197 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -523.351495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.623966 (E_RNA) where: Base-Base interactions energy: -381.310 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.004 local terms energy: -142.493600 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -548.814007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.076146 (E_RNA) where: Base-Base interactions energy: -393.852 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.005 local terms energy: -155.219112 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.967 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -520.029756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.364710 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.007 local terms energy: -136.537485 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -498.973695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.973695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.338242 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.030 local terms energy: -128.840614 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -490.606244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.606244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624494 (E_RNA) where: Base-Base interactions energy: -348.866 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.652 local terms energy: -143.186476 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 2.018 (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: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -568.984377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.114087 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.027 local terms energy: -166.791233 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -566.344959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.736307 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.024 local terms energy: -165.670830 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -546.784357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197886 (E_RNA) where: Base-Base interactions energy: -390.985 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.041 local terms energy: -156.171984 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.604 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -537.489908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.489908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036573 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -156.567 Base-Backbone interact. energy: -1.019 local terms energy: -153.437309 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -526.212162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.212162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296874 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.058 local terms energy: -138.441799 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -44.232 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -546.220011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558972 (E_RNA) where: Base-Base interactions energy: -389.704 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.591 local terms energy: -156.263685 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -46.304 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -528.797681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.162093 (E_RNA) where: Base-Base interactions energy: -385.778 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.048 local terms energy: -143.336836 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -43.930 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: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -507.331945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.331945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.734990 (E_RNA) where: Base-Base interactions energy: -371.092 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.119 local terms energy: -140.741912 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -503.570701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.570701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.862054 (E_RNA) where: Base-Base interactions energy: -365.970 where: short stacking energy: -133.978 Base-Backbone interact. energy: -0.090 local terms energy: -138.802133 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.839 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -510.935135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.935135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345652 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.367 local terms energy: -132.072319 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -571.834364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.211028 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.003 local terms energy: -169.852184 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -563.080507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579754 (E_RNA) where: Base-Base interactions energy: -403.370 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.004 local terms energy: -160.206365 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -548.048532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.699339 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.182 local terms energy: -161.339867 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -47.333 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -539.805596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.805596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.269482 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.041 local terms energy: -153.239816 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -549.538222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.538222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915816 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.001 local terms energy: -160.213847 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -533.539931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.539931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.922364 (E_RNA) where: Base-Base interactions energy: -388.268 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.018 local terms energy: -145.636066 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -47.783 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -517.525479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.525479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.600718 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.413 local terms energy: -146.773664 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -45.620 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -527.017192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.344117 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.138 local terms energy: -144.808648 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -509.943480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.943480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529626 (E_RNA) where: Base-Base interactions energy: -371.644 where: short stacking energy: -148.638 Base-Backbone interact. energy: 0.388 local terms energy: -140.752443 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -492.271343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.271343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.663327 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.042 local terms energy: -127.814251 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.925 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: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -569.994309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485200 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.002 local terms energy: -164.709296 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -571.242133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.567564 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.002 local terms energy: -167.225485 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -548.143838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.143838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842149 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.138 local terms energy: -155.453129 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -546.895584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.895584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233472 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.008 local terms energy: -155.636522 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -521.843820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.843820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200392 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.138 local terms energy: -138.260421 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -43.286 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -522.354191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.908512 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.187 local terms energy: -147.219625 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -517.896896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.896896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.072488 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.226 local terms energy: -139.066430 where: bonds (distance) C4'-P energy: -8.430 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -518.205373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.205373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262496 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.003 local terms energy: -134.791078 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -45.314 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -508.177881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.177881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.548685 (E_RNA) where: Base-Base interactions energy: -364.702 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.001 local terms energy: -143.846248 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -47.517 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: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -505.384117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.384117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.576353 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -145.680 Base-Backbone interact. energy: -0.130 local terms energy: -131.621062 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -565.883607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913280 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.009 local terms energy: -160.326333 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.209 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: 340 Temperature: 0.950000 Total energy: -557.472863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126575 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.485 local terms energy: -159.986611 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -551.193526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.193526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.546453 (E_RNA) where: Base-Base interactions energy: -389.791 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.043 local terms energy: -161.712506 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.569 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: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -542.294192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.294192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692860 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.008 local terms energy: -155.272898 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -540.059291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.059291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158266 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.093 local terms energy: -152.040679 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -526.783314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.783314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.935330 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.208 local terms energy: -146.673006 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -514.327698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.327698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.443493 (E_RNA) where: Base-Base interactions energy: -369.604 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.068 local terms energy: -145.771321 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -514.957391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.957391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146888 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.008 local terms energy: -141.310563 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.004 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -501.409982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.409982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.800028 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.214 local terms energy: -123.059587 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -488.170929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.170929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693548 (E_RNA) where: Base-Base interactions energy: -348.621 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.168 local terms energy: -139.904983 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -41.118 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: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -576.443891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.443891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498082 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.001 local terms energy: -166.837821 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -559.178309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322256 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.002 local terms energy: -154.094928 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -47.830 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: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -568.937813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.937813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582082 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.157 local terms energy: -160.176263 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.827 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -534.271938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.271938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204261 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.007 local terms energy: -150.358270 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -45.167 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: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -526.659058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869780 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.004 local terms energy: -139.654872 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -536.359633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.606311 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.004 local terms energy: -142.445903 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -518.252668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.049947 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.444 local terms energy: -147.376928 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -507.128520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.128520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.679220 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.081 local terms energy: -128.790569 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -40.541 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -499.149813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.336587 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.001 local terms energy: -129.020057 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -44.505 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -455.416441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.416441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.530668 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -129.497 Base-Backbone interact. energy: 0.431 local terms energy: -121.505311 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -567.715219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867445 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.445 local terms energy: -157.995553 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -562.251832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.668406 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.034 local terms energy: -156.638393 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -555.498399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597967 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.013 local terms energy: -155.113143 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -544.055318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.526767 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.012 local terms energy: -142.250872 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.005 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -525.211979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.211979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.272613 (E_RNA) where: Base-Base interactions energy: -375.757 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.001 local terms energy: -150.514181 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -529.089495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.480223 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -142.169 Base-Backbone interact. energy: -0.037 local terms energy: -153.173278 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -507.784420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.784420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.272453 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.005 local terms energy: -139.165352 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -43.048 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -497.835619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.835619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.411829 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -137.667 Base-Backbone interact. energy: 0.305 local terms energy: -141.367852 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -40.309 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: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -505.624404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.624404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.948998 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.121 local terms energy: -141.862586 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -484.344712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.344712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.023719 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.168 local terms energy: -129.740421 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -569.865806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.865806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.379115 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.001 local terms energy: -161.602100 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.003 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -563.851828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.851828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104887 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.127 local terms energy: -163.735942 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -554.889164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.889164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022336 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.681132 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.961 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -535.487829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.164705 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.002 local terms energy: -144.170138 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -545.995010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.995010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.402523 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.780 local terms energy: -153.261722 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.534 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -528.050146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.676059 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.001 local terms energy: -141.600994 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -511.207019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.207019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.380468 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.239 local terms energy: -143.893646 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -522.252403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.252403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584526 (E_RNA) where: Base-Base interactions energy: -380.333 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.529 local terms energy: -141.722133 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -44.558 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: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -509.855968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.035946 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -134.249 Base-Backbone interact. energy: -0.282 local terms energy: -147.699278 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -43.529 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: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -461.829470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.292054 (E_RNA) where: Base-Base interactions energy: -344.961 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.051 local terms energy: -119.209946 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -570.208229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.208229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332675 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.115 local terms energy: -164.777469 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -565.119313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.119313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745073 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.008 local terms energy: -163.320186 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -51.139 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: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -559.426802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889850 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.001 local terms energy: -159.648084 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -48.453 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -540.863699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.228971 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.047 local terms energy: -149.332856 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -537.447678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.447678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.061872 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -151.525 Base-Backbone interact. energy: 0.051 local terms energy: -155.255579 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.489 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -529.612058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.753621 (E_RNA) where: Base-Base interactions energy: -389.360 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.329 local terms energy: -142.061793 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -532.263464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.263464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483463 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.007 local terms energy: -147.752831 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -508.678166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.678166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234839 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.412 local terms energy: -135.695973 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -41.750 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -505.839423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.839423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427591 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.041 local terms energy: -137.401150 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -481.231467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.231467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.854670 (E_RNA) where: Base-Base interactions energy: -358.553 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.026 local terms energy: -123.275038 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -41.161 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -575.149547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319032 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.001 local terms energy: -159.850821 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.370 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -562.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291896 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.002 local terms energy: -158.544545 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -554.663311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.929821 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.054 local terms energy: -149.570711 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -534.874546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.874546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.348530 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.001 local terms energy: -144.656203 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -546.269836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.269836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.664149 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.085 local terms energy: -155.409856 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -534.526048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.526048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952305 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.005 local terms energy: -150.650021 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -504.879033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.122736 (E_RNA) where: Base-Base interactions energy: -363.112 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.119 local terms energy: -141.892392 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -41.804 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -511.278602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.278602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503242 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.006 local terms energy: -129.926336 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -501.655610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.553149 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.027 local terms energy: -130.715195 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -468.256374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.256374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.696647 (E_RNA) where: Base-Base interactions energy: -333.989 where: short stacking energy: -128.999 Base-Backbone interact. energy: 0.054 local terms energy: -135.027944 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -571.838561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020926 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.595 local terms energy: -166.925239 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -563.175061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.175061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607020 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.001 local terms energy: -158.138791 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -545.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.639170 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.006 local terms energy: -150.850214 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.415 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: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -536.280943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.280943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.399834 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.679 local terms energy: -143.007141 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.062 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: 346 Temperature: 1.100000 Total energy: -529.537120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.537120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.133881 (E_RNA) where: Base-Base interactions energy: -382.403 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.005 local terms energy: -148.400301 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -534.059081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.285533 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.168 local terms energy: -136.380901 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -47.426 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -523.329303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.329303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754036 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.081 local terms energy: -136.786731 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -47.828 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: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -501.553383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.917088 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.004 local terms energy: -128.639330 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -42.238 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -496.115762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.115762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.759871 (E_RNA) where: Base-Base interactions energy: -363.636 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.079 local terms energy: -133.044944 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -43.304 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -505.832205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.832205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.262785 (E_RNA) where: Base-Base interactions energy: -361.259 where: short stacking energy: -136.904 Base-Backbone interact. energy: 1.006 local terms energy: -146.009960 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -567.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.757878 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.043 local terms energy: -151.149364 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -560.586711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.586711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.853820 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.001 local terms energy: -151.602357 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -567.372928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411896 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.068 local terms energy: -167.651118 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -45.872 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -543.344089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595123 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.394 local terms energy: -147.849675 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.988 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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -541.868409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.868409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.152446 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.219 local terms energy: -150.363378 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -45.254 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -539.475111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.575875 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -158.361 Base-Backbone interact. energy: 0.351 local terms energy: -143.974276 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.101 (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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -519.705823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.705823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.263562 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.003 local terms energy: -133.410024 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -45.176 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -500.544981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.786195 (E_RNA) where: Base-Base interactions energy: -360.015 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.060 local terms energy: -141.710481 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -43.941 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -501.350938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.350938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727775 (E_RNA) where: Base-Base interactions energy: -368.458 where: short stacking energy: -145.042 Base-Backbone interact. energy: 0.064 local terms energy: -133.333280 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -499.071587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266255 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.218 local terms energy: -131.492175 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -45.328 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -570.211361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334554 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.029 local terms energy: -166.891443 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.320 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: 348 Temperature: 0.950000 Total energy: -555.094232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.409550 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.046 local terms energy: -156.527634 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -554.198177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.198177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340124 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.081 local terms energy: -154.639338 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -543.191453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366943 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -157.636 Base-Backbone interact. energy: 1.828 local terms energy: -149.156994 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.413 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -543.926703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.300247 (E_RNA) where: Base-Base interactions energy: -385.926 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.001 local terms energy: -158.373200 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.401 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -535.791761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.791761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.109078 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.001 local terms energy: -147.039569 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -44.231 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -525.375685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.375685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972106 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -147.144 Base-Backbone interact. energy: -0.002 local terms energy: -149.722083 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.899 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -516.120979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.120979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.715284 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.004 local terms energy: -144.396477 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -511.642333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.642333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.981897 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.047 local terms energy: -139.462851 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -492.601074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.601074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.668460 (E_RNA) where: Base-Base interactions energy: -358.597 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.003 local terms energy: -134.068158 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -42.231 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -563.312727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523627 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -154.567 Base-Backbone interact. energy: -1.151 local terms energy: -156.353788 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -49.463 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: 349 Temperature: 0.950000 Total energy: -560.634793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785239 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.777 local terms energy: -160.845203 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -550.122648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.122648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466107 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.406 local terms energy: -155.520614 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -550.427861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974440 (E_RNA) where: Base-Base interactions energy: -393.887 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.065 local terms energy: -157.022868 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -48.910 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -540.229621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.229621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053617 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.644 local terms energy: -148.551677 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -524.651841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.651841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.388440 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.043 local terms energy: -145.474195 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -46.878 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: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -524.092979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.092979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.586186 (E_RNA) where: Base-Base interactions energy: -377.404 where: short stacking energy: -142.833 Base-Backbone interact. energy: -1.313 local terms energy: -145.868967 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -46.301 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -510.745951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.745951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.316029 (E_RNA) where: Base-Base interactions energy: -370.600 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.047 local terms energy: -140.669018 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -44.092 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -504.748784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.748784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.576208 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -138.066 Base-Backbone interact. energy: -0.240 local terms energy: -141.384124 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.827 (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: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -486.784094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.784094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.476726 (E_RNA) where: Base-Base interactions energy: -347.180 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.184 local terms energy: -140.112711 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -45.530 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: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -560.584290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737902 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.122 local terms energy: -155.802471 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.789 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -559.116116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283740 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.000 local terms energy: -154.623429 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -571.435327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.435327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515798 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.000 local terms energy: -168.185794 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -536.382582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.860980 (E_RNA) where: Base-Base interactions energy: -384.108 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.007 local terms energy: -153.000063 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -543.754061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.754061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.403221 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.163 local terms energy: -163.793606 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -47.451 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -527.413665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.413665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.992101 (E_RNA) where: Base-Base interactions energy: -379.731 where: short stacking energy: -146.517 Base-Backbone interact. energy: -0.282 local terms energy: -147.979751 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -46.421 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: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -513.728165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.728165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.983970 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.008 local terms energy: -131.412879 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -44.364 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -507.840564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.136159 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.204 local terms energy: -144.946257 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.977 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -491.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.379411 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.005 local terms energy: -111.206686 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -43.677 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -494.551174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.916927 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.276 local terms energy: -134.846021 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -562.383915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678777 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.046 local terms energy: -159.171432 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.153 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -563.695944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.695944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.916977 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.044 local terms energy: -167.667241 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -560.239218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.239218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.357749 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.009 local terms energy: -160.176040 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.980 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -562.441734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665862 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.001 local terms energy: -156.206042 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -534.756310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.756310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.971344 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.034 local terms energy: -143.742231 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.422 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: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -521.507001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.507001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749360 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.001 local terms energy: -140.760246 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -42.319 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -522.188027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.188027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.649036 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.006 local terms energy: -141.666945 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -46.459 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: 351 Temperature: 1.250000 Total energy: -502.539702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.539702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787753 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -140.737 Base-Backbone interact. energy: 0.177 local terms energy: -141.120054 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -41.712 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -499.954783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.954783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.563126 (E_RNA) where: Base-Base interactions energy: -369.801 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.129 local terms energy: -130.633230 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -42.573 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -489.796750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.796750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854882 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.041 local terms energy: -123.503418 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -567.274295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.274295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448170 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.001 local terms energy: -169.721012 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -563.214140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.214140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458737 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.008 local terms energy: -157.116549 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.245 (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: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -565.045798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273409 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.074 local terms energy: -161.904176 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -50.185 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -551.306782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.306782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.358285 (E_RNA) where: Base-Base interactions energy: -390.068 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.003 local terms energy: -161.286916 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.788 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -544.694970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.694970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804804 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.106 local terms energy: -151.738175 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -522.966516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.966516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.203712 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.008 local terms energy: -148.336658 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -46.384 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: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -494.365683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.365683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.225980 (E_RNA) where: Base-Base interactions energy: -369.424 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.293 local terms energy: -125.508582 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -512.775437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.775437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.107015 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.138 local terms energy: -141.444870 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -43.144 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -499.347841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.347841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.504972 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -146.284 Base-Backbone interact. energy: -0.014 local terms energy: -134.504373 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -492.515067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.515067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.824415 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.250 local terms energy: -134.954396 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -44.626 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -569.801871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.902286 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.001 local terms energy: -164.413716 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -573.917485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133927 (E_RNA) where: Base-Base interactions energy: -407.442 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.004 local terms energy: -166.687651 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -561.247678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471444 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.001 local terms energy: -166.028269 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -545.834058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.834058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996761 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.001 local terms energy: -147.768011 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -46.597 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -536.253851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.874311 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.428 local terms energy: -154.162807 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.534 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -529.151458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.257677 (E_RNA) where: Base-Base interactions energy: -390.258 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.138 local terms energy: -138.861346 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -44.976 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: 353 Temperature: 1.200000 Total energy: -503.264532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.264532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.656553 (E_RNA) where: Base-Base interactions energy: -366.690 where: short stacking energy: -136.947 Base-Backbone interact. energy: -0.005 local terms energy: -136.962014 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -41.556 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -511.703135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.703135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222753 (E_RNA) where: Base-Base interactions energy: -364.990 where: short stacking energy: -143.406 Base-Backbone interact. energy: -0.006 local terms energy: -148.802647 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -497.777136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.777136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.107174 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.223 local terms energy: -128.676229 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -42.225 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: 353 Temperature: 1.350000 Total energy: -511.571525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047390 (E_RNA) where: Base-Base interactions energy: -367.184 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.011 local terms energy: -144.852355 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -43.696 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: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -574.595144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.595144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830444 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.004 local terms energy: -161.438036 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.645 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -566.504056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.901707 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.007 local terms energy: -164.737382 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.991 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: 354 Temperature: 1.000000 Total energy: -560.444895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.760671 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.002 local terms energy: -160.101196 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -48.214 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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -547.217789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318451 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.004 local terms energy: -159.841683 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -533.167774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.167774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490946 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.001 local terms energy: -144.350759 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -529.144962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.144962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.465649 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.004 local terms energy: -155.858460 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -49.064 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -514.329629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.329629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.440750 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.060 local terms energy: -140.725888 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -493.440754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.440754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.010285 (E_RNA) where: Base-Base interactions energy: -363.805 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.322 local terms energy: -129.882888 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -44.306 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -517.778249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.778249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.901822 (E_RNA) where: Base-Base interactions energy: -376.489 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.032 local terms energy: -142.380962 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -494.236146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.326195 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.000 local terms energy: -142.579774 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -41.352 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: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -579.730059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.730059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051909 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.001 local terms energy: -166.912450 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -52.282 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -563.235018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.429145 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.127 local terms energy: -165.516463 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -552.614243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.015154 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.003 local terms energy: -158.965508 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -548.755202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018662 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.632 local terms energy: -152.769813 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -532.174646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551213 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.697 local terms energy: -147.461095 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -528.827979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.827979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.251895 (E_RNA) where: Base-Base interactions energy: -386.760 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.024 local terms energy: -142.467801 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -45.418 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: 355 Temperature: 1.200000 Total energy: -514.478699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.478699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.021896 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -147.593 Base-Backbone interact. energy: 1.552 local terms energy: -136.184781 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -44.972 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: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -510.334396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.334396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832295 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.202 local terms energy: -141.901749 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -43.881 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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -508.983268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.983268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.678031 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.132 local terms energy: -139.161555 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -46.074 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -486.609757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.609757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.856564 (E_RNA) where: Base-Base interactions energy: -363.881 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.218 local terms energy: -122.757410 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -44.411 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -571.782180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.782180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969491 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.004 local terms energy: -168.707344 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.007 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: 356 Temperature: 0.950000 Total energy: -569.792252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949275 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.042 local terms energy: -163.517603 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -556.227973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.520522 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.042 local terms energy: -159.074603 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.838 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -547.078386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.601651 (E_RNA) where: Base-Base interactions energy: -390.335 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.100 local terms energy: -157.733002 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.523 (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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -544.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.529692 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.004 local terms energy: -157.777544 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -532.894534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.048150 (E_RNA) where: Base-Base interactions energy: -381.085 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.000 local terms energy: -152.608134 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -529.308017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.049372 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.003 local terms energy: -153.263761 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -514.639719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.931984 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -136.198 Base-Backbone interact. energy: 0.221 local terms energy: -144.064102 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -43.783 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -519.078638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.078638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.113357 (E_RNA) where: Base-Base interactions energy: -368.623 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.006 local terms energy: -150.484325 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -499.398711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.398711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023471 (E_RNA) where: Base-Base interactions energy: -365.858 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.052 local terms energy: -134.113323 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -45.543 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -574.364493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.512111 (E_RNA) where: Base-Base interactions energy: -410.118 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.239 local terms energy: -164.155576 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.496 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -560.772164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.772164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068084 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.001 local terms energy: -168.884774 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -554.859646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974223 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.004 local terms energy: -155.341104 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -44.965 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: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -550.151250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.151250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517009 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.431 local terms energy: -161.662890 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.650 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -545.669342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.753070 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.001 local terms energy: -143.586994 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -519.206877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.206877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334243 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.214 local terms energy: -146.282371 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -43.669 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -538.270243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.270243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.389554 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.019 local terms energy: -151.700407 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -519.526585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.526585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157871 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.725 local terms energy: -142.303736 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.699 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -509.531826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.531826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.043261 (E_RNA) where: Base-Base interactions energy: -369.599 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.033 local terms energy: -140.411718 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -44.007 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -485.841661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.841661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.372754 (E_RNA) where: Base-Base interactions energy: -355.201 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.268 local terms energy: -130.904043 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -572.133037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335929 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.001 local terms energy: -168.664999 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -49.747 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -567.396029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.605337 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.023 local terms energy: -163.250990 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -559.698475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976622 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.043 local terms energy: -163.191798 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -546.798966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.798966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.351576 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.298 local terms energy: -160.795325 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -537.110527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.597521 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.001 local terms energy: -145.348638 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -511.394970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.394970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.610229 (E_RNA) where: Base-Base interactions energy: -368.349 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.137 local terms energy: -143.123948 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -523.388287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.388287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.645081 (E_RNA) where: Base-Base interactions energy: -381.892 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.005 local terms energy: -141.748138 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -510.190578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.190578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.532222 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.207 local terms energy: -137.939405 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -41.748 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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -501.581043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.581043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.119886 (E_RNA) where: Base-Base interactions energy: -368.922 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.001 local terms energy: -133.197430 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -45.848 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -498.011331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.011331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.110009 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.458 local terms energy: -128.007995 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 1.099 (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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -557.689908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.019402 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.327 local terms energy: -157.796454 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -571.080070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355565 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.156 local terms energy: -167.243606 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -553.719469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.965190 (E_RNA) where: Base-Base interactions energy: -398.792 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.011 local terms energy: -155.162849 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.115 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: 359 Temperature: 1.050000 Total energy: -556.711106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.711106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125604 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.002 local terms energy: -168.017078 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.414 (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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -545.729729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.729729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.798938 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.161 local terms energy: -155.200900 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -531.596811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136927 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.290 local terms energy: -138.897657 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -519.734138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.734138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960201 (E_RNA) where: Base-Base interactions energy: -389.729 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.282 local terms energy: -129.949778 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -47.155 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -517.415600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.415600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764777 (E_RNA) where: Base-Base interactions energy: -377.468 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.166 local terms energy: -140.522255 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -509.462411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.462411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.734284 (E_RNA) where: Base-Base interactions energy: -354.955 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.577 local terms energy: -154.202310 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -43.777 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -494.846243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.846243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206974 (E_RNA) where: Base-Base interactions energy: -356.447 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.404 local terms energy: -138.355644 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -40.593 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -569.503490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530095 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.003 local terms energy: -159.378732 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -560.385698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.385698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681309 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.530273 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -554.249698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.722603 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.003 local terms energy: -158.847848 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -547.194819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.194819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.296762 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.061 local terms energy: -153.105216 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -44.205 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: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -532.972588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.972588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.054312 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.002 local terms energy: -150.986215 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -47.880 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -534.040465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.040465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436277 (E_RNA) where: Base-Base interactions energy: -381.673 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.064 local terms energy: -152.815072 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -534.937254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692073 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.004 local terms energy: -148.730794 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -513.133143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.133143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.556476 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.046 local terms energy: -139.413692 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.921 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -513.395987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.395987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840513 (E_RNA) where: Base-Base interactions energy: -373.156 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.093 local terms energy: -140.591177 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -470.350827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.946702 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.040 local terms energy: -109.130254 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -5.162 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -564.661203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911960 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.006 local terms energy: -167.377263 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -45.585 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -568.679228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381930 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.299 local terms energy: -167.095358 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -555.831126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.831126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.038753 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -154.849 Base-Backbone interact. energy: 0.127 local terms energy: -158.701761 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -46.669 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -545.538346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.538346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016195 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.018 local terms energy: -151.015122 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.192 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -534.791959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.073631 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.002 local terms energy: -143.137744 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -47.611 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -534.581819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.581819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.297626 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.013 local terms energy: -157.519654 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -509.725768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.725768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.378392 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.007 local terms energy: -138.466671 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -514.229614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.229614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.746428 (E_RNA) where: Base-Base interactions energy: -373.466 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.001 local terms energy: -141.278992 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -46.395 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -512.214689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.214689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850072 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.009 local terms energy: -132.294485 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -48.937 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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -483.239104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.796736 (E_RNA) where: Base-Base interactions energy: -360.289 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.140 local terms energy: -123.368080 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -42.457 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -565.625529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842998 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.255 local terms energy: -160.145811 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -558.979198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381104 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.007 local terms energy: -158.920092 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -550.986519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119417 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.133 local terms energy: -166.557561 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.958 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: 362 Temperature: 1.050000 Total energy: -543.092954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463712 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.005 local terms energy: -147.047677 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -541.278866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.278866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.305892 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.002 local terms energy: -152.085880 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -522.504099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190706 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.001 local terms energy: -156.406577 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -523.262461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.262461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.386927 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.065 local terms energy: -145.043119 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.124 (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: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -524.401595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.903572 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.004 local terms energy: -146.310480 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -494.678220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.678220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.020469 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -138.920 Base-Backbone interact. energy: -0.375 local terms energy: -131.968146 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -43.475 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -463.739539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.739539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312900 (E_RNA) where: Base-Base interactions energy: -342.928 where: short stacking energy: -121.471 Base-Backbone interact. energy: 0.823 local terms energy: -122.208177 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.554 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: 363 Temperature: 0.900000 Total energy: -570.379078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.379078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451349 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.009 local terms energy: -158.504245 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -557.878629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.878629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942749 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.009 local terms energy: -163.015227 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -559.364977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431275 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.008 local terms energy: -158.257815 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -548.912742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.912742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.987608 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.087 local terms energy: -148.980323 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -44.932 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -540.449735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.449735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729567 (E_RNA) where: Base-Base interactions energy: -391.344 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.009 local terms energy: -149.377164 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.448 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: 363 Temperature: 1.150000 Total energy: -536.887576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.209508 (E_RNA) where: Base-Base interactions energy: -385.770 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.001 local terms energy: -152.070892 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -531.243785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.382060 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.046 local terms energy: -150.609720 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -515.692245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.692245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.818286 (E_RNA) where: Base-Base interactions energy: -371.324 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.001 local terms energy: -144.493053 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -42.296 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -527.574391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141020 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.001 local terms energy: -138.960610 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.591 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: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -475.902380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.902380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.083022 (E_RNA) where: Base-Base interactions energy: -353.049 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.131 local terms energy: -122.903023 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -39.317 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: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -573.489257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.489257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709922 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.025 local terms energy: -159.187698 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -557.566582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.566582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.955466 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.140 local terms energy: -159.485555 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.362 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -556.461082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560983 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.090 local terms energy: -157.587983 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -553.987640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.243035 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.002 local terms energy: -150.085227 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.095 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -528.992364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364575 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.026 local terms energy: -150.797930 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -532.393270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.393270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.766846 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.008 local terms energy: -152.728124 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -46.838 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: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -521.867966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.867966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.801830 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.000 local terms energy: -147.445017 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -508.212991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909705 (E_RNA) where: Base-Base interactions energy: -363.063 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.004 local terms energy: -145.843015 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -512.258618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.258618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.542374 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.051 local terms energy: -132.061378 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -482.699996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.699996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.098188 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -133.233 Base-Backbone interact. energy: 0.385 local terms energy: -125.415653 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -42.124 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -567.338170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.338170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817892 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.005 local terms energy: -155.869341 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -563.685732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.685732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.806939 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.263 local terms energy: -154.909397 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -47.604 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: 365 Temperature: 1.000000 Total energy: -552.741970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.069661 (E_RNA) where: Base-Base interactions energy: -398.283 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.001 local terms energy: -154.785610 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -47.513 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -542.737936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.737936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.294279 (E_RNA) where: Base-Base interactions energy: -387.118 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.015 local terms energy: -156.161920 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -534.866615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.866615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.460544 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.817 local terms energy: -151.542571 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -528.443719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637937 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.005 local terms energy: -149.603879 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -523.973581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.973581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.497620 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.107 local terms energy: -134.420757 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -44.516 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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -507.029491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.029491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.426782 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.006 local terms energy: -135.198612 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -43.332 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -503.504755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.504755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.087696 (E_RNA) where: Base-Base interactions energy: -360.321 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.002 local terms energy: -144.099574 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -466.776534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.776534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533593 (E_RNA) where: Base-Base interactions energy: -349.556 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.876 local terms energy: -117.101696 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -40.394 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -570.699373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739245 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.000 local terms energy: -162.381988 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -568.823795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.823795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993136 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.005 local terms energy: -164.875248 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -557.883320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.024544 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.037 local terms energy: -160.079861 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -548.451310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588733 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.010 local terms energy: -152.738086 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.137 (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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -534.785443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.785443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.370684 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -147.837 Base-Backbone interact. energy: 0.525 local terms energy: -156.826698 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -527.451709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.451709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.206834 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.131 local terms energy: -156.499275 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -529.208900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.208900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.860200 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.005 local terms energy: -146.632041 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -523.371238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.591465 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.029 local terms energy: -144.237370 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -467.236668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.236668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032039 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.068 local terms energy: -122.516856 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -40.219 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -489.994465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035384 (E_RNA) where: Base-Base interactions energy: -348.436 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.055 local terms energy: -142.544294 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -44.962 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -571.327006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534340 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.010 local terms energy: -174.665346 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -561.369369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682387 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.201 local terms energy: -164.806209 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.127 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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -555.232518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.232518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331997 (E_RNA) where: Base-Base interactions energy: -400.540 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.372 local terms energy: -154.506819 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -549.000200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218719 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.002 local terms energy: -154.741925 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -549.447577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674037 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.006 local terms energy: -152.659350 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -535.850875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.850875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.079367 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.020 local terms energy: -150.757450 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -528.916479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.916479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.273034 (E_RNA) where: Base-Base interactions energy: -388.326 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.163 local terms energy: -140.783761 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -45.940 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -506.737141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.737141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.702332 (E_RNA) where: Base-Base interactions energy: -361.910 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.001 local terms energy: -145.791146 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -487.833424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.833424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.283623 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.304 local terms energy: -141.934836 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -44.363 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -491.956371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.956371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.160744 (E_RNA) where: Base-Base interactions energy: -367.614 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.106 local terms energy: -124.440547 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -42.210 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -572.595353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.595353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010722 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.001 local terms energy: -161.919241 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -567.056186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333486 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.000 local terms energy: -165.665984 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.277 (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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -555.938119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084491 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.109 local terms energy: -162.503509 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.785 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: 368 Temperature: 1.050000 Total energy: -544.368779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.368779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.468348 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.009 local terms energy: -147.863566 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -537.292979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727388 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.036 local terms energy: -158.248410 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -524.014404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.014404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.489693 (E_RNA) where: Base-Base interactions energy: -384.630 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.018 local terms energy: -141.127866 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -510.610872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.610872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.151190 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.001 local terms energy: -137.904181 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -44.103 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -519.861784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.214724 (E_RNA) where: Base-Base interactions energy: -381.205 where: short stacking energy: -145.138 Base-Backbone interact. energy: 1.067 local terms energy: -140.077211 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -47.605 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -497.321511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.321511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734197 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.003 local terms energy: -133.440748 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -488.707303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.707303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.301960 (E_RNA) where: Base-Base interactions energy: -355.651 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.006 local terms energy: -134.609739 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -566.376667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553491 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.016 local terms energy: -163.286031 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -49.290 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -563.544525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.544525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725431 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.004 local terms energy: -163.047684 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -558.419288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.419288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.544041 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.626 local terms energy: -159.726198 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -539.409153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.409153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.939003 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.979 local terms energy: -143.567873 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.176 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: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -528.846910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.402536 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -147.167 Base-Backbone interact. energy: 0.759 local terms energy: -152.370557 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -48.484 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -544.322920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.322920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.939629 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.250 local terms energy: -151.140755 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -47.854 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -529.400490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.400490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925062 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.833 local terms energy: -143.256953 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -48.283 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -516.379000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.379000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.887738 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.036 local terms energy: -140.668364 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -490.336097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.336097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560175 (E_RNA) where: Base-Base interactions energy: -360.201 where: short stacking energy: -135.864 Base-Backbone interact. energy: 0.114 local terms energy: -130.473845 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -39.148 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -497.822728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.822728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.086522 (E_RNA) where: Base-Base interactions energy: -358.409 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.134 local terms energy: -140.544041 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -40.487 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -571.066125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279764 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -163.200 Base-Backbone interact. energy: 0.160 local terms energy: -159.866529 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -566.908667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005495 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.434 local terms energy: -160.587015 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -557.987533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.987533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.814024 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.000 local terms energy: -153.043790 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.016 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -538.871682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.871682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.154352 (E_RNA) where: Base-Base interactions energy: -386.359 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.061 local terms energy: -152.733536 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -44.704 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -527.682105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.682105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.995003 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.086 local terms energy: -152.655199 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -527.038311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.038311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241564 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.012 local terms energy: -147.471067 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -46.003 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -506.183099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.183099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561092 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -146.564 Base-Backbone interact. energy: 2.810 local terms energy: -137.739686 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.340 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -513.534235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.052694 (E_RNA) where: Base-Base interactions energy: -361.676 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.010 local terms energy: -152.366052 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.045 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -505.285378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.285378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.388871 (E_RNA) where: Base-Base interactions energy: -372.224 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.056 local terms energy: -133.108565 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -42.735 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -473.593459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.593459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.763120 (E_RNA) where: Base-Base interactions energy: -355.222 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.167 local terms energy: -119.456974 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -563.616894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.671929 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.022 local terms energy: -158.776885 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -554.891912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135249 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.418 local terms energy: -166.288426 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.465 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: 371 Temperature: 1.000000 Total energy: -548.383843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003045 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.043 local terms energy: -165.622328 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -535.325490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.325490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.459286 (E_RNA) where: Base-Base interactions energy: -390.656 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.141 local terms energy: -144.662860 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -44.956 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: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -533.495710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.718104 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.105 local terms energy: -146.481681 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -45.189 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -532.703505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.703505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.933799 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -144.351 Base-Backbone interact. energy: 0.613 local terms energy: -149.789230 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -497.650855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.650855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870871 (E_RNA) where: Base-Base interactions energy: -364.320 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.053 local terms energy: -133.497934 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -43.401 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -521.828731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.828731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371397 (E_RNA) where: Base-Base interactions energy: -366.473 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.014 local terms energy: -155.885099 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -47.835 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -499.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.352221 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -143.195 Base-Backbone interact. energy: 1.117 local terms energy: -140.941863 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -41.743 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -486.053827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.053827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.220655 (E_RNA) where: Base-Base interactions energy: -362.593 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.001 local terms energy: -123.863269 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -568.753882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057576 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.001 local terms energy: -163.124686 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -571.805100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.805100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825147 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.002 local terms energy: -164.861097 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.678 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -562.687926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912598 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.002 local terms energy: -158.490164 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -536.958937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.958937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132807 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.474 local terms energy: -146.885069 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -543.295104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.295104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.362445 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.285 local terms energy: -150.627847 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -530.408024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.830382 (E_RNA) where: Base-Base interactions energy: -379.717 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.881 local terms energy: -150.232019 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -44.906 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -518.510387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.898537 (E_RNA) where: Base-Base interactions energy: -363.784 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.025 local terms energy: -155.089395 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -512.282121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.282121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.821923 (E_RNA) where: Base-Base interactions energy: -371.027 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.001 local terms energy: -141.793603 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -511.979629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.222086 (E_RNA) where: Base-Base interactions energy: -369.728 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.004 local terms energy: -143.489969 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -491.220901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.220901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.173338 (E_RNA) where: Base-Base interactions energy: -358.454 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.019 local terms energy: -134.352305 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -578.609328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814326 (E_RNA) where: Base-Base interactions energy: -411.607 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.012 local terms energy: -167.195016 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.667 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: 373 Temperature: 0.950000 Total energy: -558.483013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767045 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.062 local terms energy: -166.028113 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -52.048 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -575.608416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681828 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.577 local terms energy: -164.558035 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -52.500 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: 373 Temperature: 1.050000 Total energy: -542.245660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.245660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584576 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.047 local terms energy: -151.149830 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -544.573002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.678179 (E_RNA) where: Base-Base interactions energy: -393.253 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.002 local terms energy: -151.423075 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -51.099 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: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -534.035636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.035636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282590 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.043 local terms energy: -149.287318 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -523.871261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.871261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.453940 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.001 local terms energy: -140.596517 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -44.510 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -511.671450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.841549 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.014 local terms energy: -139.181856 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -41.854 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -528.074743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.074743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.515438 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.362 local terms energy: -146.784314 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -498.433331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.433331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.112203 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -143.018 Base-Backbone interact. energy: 0.926 local terms energy: -132.459756 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -567.536827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641114 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.024 local terms energy: -159.034566 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -552.897089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.897089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.011936 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.001 local terms energy: -143.686668 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -549.423205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.156241 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.592 local terms energy: -160.875270 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -539.019887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.019887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426574 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.029 local terms energy: -160.237962 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -546.831167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.306573 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.001 local terms energy: -163.045704 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -524.103733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.435450 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.636 local terms energy: -140.797848 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -46.029 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -532.557845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.557845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.647535 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.171 local terms energy: -141.351434 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.837 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -515.803263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.803263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.077223 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -138.480 Base-Backbone interact. energy: -0.123 local terms energy: -137.710075 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -514.822673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.822673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.013346 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -145.713 Base-Backbone interact. energy: 5.849 local terms energy: -146.434450 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.231 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: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -489.612672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.612672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.771430 (E_RNA) where: Base-Base interactions energy: -357.106 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.139 local terms energy: -132.526310 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -44.271 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -571.709661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896127 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.002 local terms energy: -164.268775 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.893 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: 375 Temperature: 0.950000 Total energy: -560.676577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728693 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.002 local terms energy: -155.014826 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.062 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: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -559.190666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.190666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386562 (E_RNA) where: Base-Base interactions energy: -402.995 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.006 local terms energy: -156.385875 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.018 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: 375 Temperature: 1.050000 Total energy: -543.110756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.265468 (E_RNA) where: Base-Base interactions energy: -382.023 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.415 local terms energy: -161.413564 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -548.335215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.335215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.519583 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.001 local terms energy: -152.584653 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -521.737092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.737092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.862095 (E_RNA) where: Base-Base interactions energy: -372.652 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.240 local terms energy: -148.969937 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -45.951 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -525.539982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.539982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192473 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.167 local terms energy: -147.208905 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.324 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -529.175932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.175932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.502456 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.219 local terms energy: -153.224220 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -494.651295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.651295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347562 (E_RNA) where: Base-Base interactions energy: -358.940 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.229 local terms energy: -136.179035 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -500.991480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.285830 (E_RNA) where: Base-Base interactions energy: -364.020 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.016 local terms energy: -137.250076 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -45.234 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -567.603171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632118 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.026 local terms energy: -161.571104 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.449 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: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -562.547240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756112 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.010 local terms energy: -158.513951 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -550.042859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.042859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.121742 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.001 local terms energy: -154.640295 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.926 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -525.503005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.503005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917830 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.649 local terms energy: -143.149466 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -534.260916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.260916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652187 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.025 local terms energy: -150.903180 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -48.407 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -532.049121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.049121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322796 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.002 local terms energy: -146.418729 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -45.203 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -538.833167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.833167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.044043 (E_RNA) where: Base-Base interactions energy: -398.760 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.005 local terms energy: -140.278376 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -527.696930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.022529 (E_RNA) where: Base-Base interactions energy: -377.876 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.092 local terms energy: -150.054661 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -49.459 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -499.448755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.897435 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -134.948 Base-Backbone interact. energy: 0.025 local terms energy: -130.138265 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -42.341 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -487.863585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.863585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.372521 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -141.435 Base-Backbone interact. energy: 0.139 local terms energy: -126.734919 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -39.840 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -562.259133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.259133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376908 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.003 local terms energy: -169.481442 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -558.133087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478193 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.104 local terms energy: -152.677463 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -551.020279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.020279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.187156 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.001 local terms energy: -156.052543 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -537.515879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.238150 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.013 local terms energy: -152.304660 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -538.982610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.982610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.095381 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.224 local terms energy: -152.312173 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -531.614598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.614598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.913208 (E_RNA) where: Base-Base interactions energy: -387.041 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.129 local terms energy: -147.597116 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -523.692166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.692166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232174 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.171 local terms energy: -147.752101 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -45.088 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -523.899804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.899804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084173 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.208 local terms energy: -146.459219 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.593 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -483.253981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.253981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632026 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.015 local terms energy: -125.497865 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -6.764 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -473.817651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.385997 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -128.737 Base-Backbone interact. energy: -0.184 local terms energy: -132.123945 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -563.168307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210254 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.006 local terms energy: -158.675519 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -553.212950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.212950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481640 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.050 local terms energy: -152.802844 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.639 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -560.810155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536795 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.001 local terms energy: -165.470613 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -548.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231346 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.239 local terms energy: -152.961357 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.370 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -534.602407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.602407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.816589 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.001 local terms energy: -149.883922 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -521.352562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.352562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697722 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -147.743 Base-Backbone interact. energy: 1.601 local terms energy: -143.801606 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -500.594854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.594854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.074300 (E_RNA) where: Base-Base interactions energy: -363.150 where: short stacking energy: -132.490 Base-Backbone interact. energy: 0.344 local terms energy: -138.267720 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -532.047502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.047502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459866 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.009 local terms energy: -147.997183 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -45.603 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -506.252060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.252060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.238069 (E_RNA) where: Base-Base interactions energy: -367.173 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.036 local terms energy: -140.029408 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -489.273960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.560079 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.002 local terms energy: -127.015037 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -565.879318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145867 (E_RNA) where: Base-Base interactions energy: -395.818 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.000 local terms energy: -170.327253 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -557.705041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.705041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848940 (E_RNA) where: Base-Base interactions energy: -405.280 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.238 local terms energy: -152.330947 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -548.082431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.082431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.373781 (E_RNA) where: Base-Base interactions energy: -402.459 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.180 local terms energy: -146.236831 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -550.947396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.947396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.590455 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.041 local terms energy: -151.992938 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.056 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -541.703666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094803 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.074 local terms energy: -150.502846 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -522.037421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.037421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.671892 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.122 local terms energy: -147.994538 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -496.683673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.683673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.906485 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.136 local terms energy: -132.871341 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -510.052937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.052937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541523 (E_RNA) where: Base-Base interactions energy: -364.384 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.396 local terms energy: -145.762152 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -42.267 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -497.800470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.781578 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -135.525 Base-Backbone interact. energy: -0.470 local terms energy: -142.653306 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -46.078 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -502.457761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.457761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.873543 (E_RNA) where: Base-Base interactions energy: -363.368 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.028 local terms energy: -139.478114 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -45.123 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -566.218969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.218969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338563 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.005 local terms energy: -163.026699 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -46.376 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: 380 Temperature: 0.950000 Total energy: -562.698682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.698682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106453 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -157.782126 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.483 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -549.861313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.332359 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.001 local terms energy: -158.684382 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.722 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -553.244908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.244908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486523 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.001 local terms energy: -159.926284 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -46.738 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: 380 Temperature: 1.100000 Total energy: -522.003546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.003546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.076445 (E_RNA) where: Base-Base interactions energy: -378.532 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.250 local terms energy: -143.349453 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -526.264115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.972538 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -143.194 Base-Backbone interact. energy: -0.003 local terms energy: -153.100116 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -516.050066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.050066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.439891 (E_RNA) where: Base-Base interactions energy: -373.686 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.004 local terms energy: -142.750735 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -46.128 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -502.605171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.605171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.345119 (E_RNA) where: Base-Base interactions energy: -362.789 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.270 local terms energy: -140.285806 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -500.913608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.429217 (E_RNA) where: Base-Base interactions energy: -360.756 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.579 local terms energy: -140.093993 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.070 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -504.153975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.153975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.253594 (E_RNA) where: Base-Base interactions energy: -362.353 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.316 local terms energy: -142.584564 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 1.100 (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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -566.117884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.117884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.644616 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.007 local terms energy: -163.811844 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -566.483780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630824 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.001 local terms energy: -158.889769 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -550.625156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.625156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572876 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.497 local terms energy: -163.008702 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.334 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -540.354345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.354345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626197 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.394 local terms energy: -143.377950 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -549.168536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381787 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.012 local terms energy: -156.832097 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.198 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -533.831952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.831952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559722 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.005 local terms energy: -154.058694 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -516.166885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.166885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.782412 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.019 local terms energy: -137.947234 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -509.678275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.678275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022173 (E_RNA) where: Base-Base interactions energy: -374.852 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.311 local terms energy: -135.482805 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -499.157602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.157602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.191553 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -136.200 Base-Backbone interact. energy: -0.133 local terms energy: -133.802742 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.874 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -494.105838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.105838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.874096 (E_RNA) where: Base-Base interactions energy: -365.788 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.013 local terms energy: -129.073376 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -44.818 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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -564.688497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767401 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.003 local terms energy: -156.817663 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.546 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -563.562463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.562463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.656232 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.001 local terms energy: -166.340571 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -555.343080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.343080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.461096 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.000 local terms energy: -154.114180 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.511 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -545.454748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024709 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.105 local terms energy: -147.757989 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.592 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -534.329344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.329344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.980750 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.019 local terms energy: -156.078571 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -540.479567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.685611 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.301 local terms energy: -153.994556 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -511.964827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.964827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.236577 (E_RNA) where: Base-Base interactions energy: -376.635 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.001 local terms energy: -135.615490 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -515.279155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.279155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.869627 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.066 local terms energy: -142.079789 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -487.794396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.118716 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.561 local terms energy: -131.315628 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -489.227987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.227987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705049 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.098 local terms energy: -121.431486 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -41.058 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -570.647346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771352 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.002 local terms energy: -164.481826 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -558.849785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399312 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.196 local terms energy: -162.803095 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -566.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695675 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.211 local terms energy: -161.044805 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.426 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -549.627083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734234 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.475 local terms energy: -152.603620 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -541.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597757 (E_RNA) where: Base-Base interactions energy: -391.424 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.072 local terms energy: -150.319082 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -523.868911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.916690 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.019 local terms energy: -152.274162 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -45.511 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -523.997212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.267846 (E_RNA) where: Base-Base interactions energy: -379.834 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.212 local terms energy: -144.222169 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -46.742 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -501.838725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.838725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.292338 (E_RNA) where: Base-Base interactions energy: -358.606 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.153 local terms energy: -143.533094 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -42.706 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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -501.961837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.961837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199263 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -140.252 Base-Backbone interact. energy: 1.133 local terms energy: -129.117839 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -47.415 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -500.775444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.775444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.082248 (E_RNA) where: Base-Base interactions energy: -358.564 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.016 local terms energy: -142.656969 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -557.141608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.141608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465118 (E_RNA) where: Base-Base interactions energy: -397.806 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.009 local terms energy: -159.869075 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -555.737284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220841 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.000 local terms energy: -153.524565 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -560.464994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.464994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540038 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.722860 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.075 (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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -546.955080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.457543 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.082 local terms energy: -154.739210 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -46.284 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -530.935296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244674 (E_RNA) where: Base-Base interactions energy: -378.065 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.007 local terms energy: -153.172950 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -529.413292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.413292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506735 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.306 local terms energy: -139.274200 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -518.064745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.064745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.178369 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.171 local terms energy: -144.650438 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.958 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -491.056770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.056770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.245307 (E_RNA) where: Base-Base interactions energy: -348.255 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.247 local terms energy: -142.743278 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -42.292 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -500.611433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.611433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.375285 (E_RNA) where: Base-Base interactions energy: -364.909 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.200 local terms energy: -136.442579 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -497.027794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.027794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.404433 (E_RNA) where: Base-Base interactions energy: -368.719 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.007 local terms energy: -129.678941 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -566.219536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233020 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.052 local terms energy: -154.409496 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -575.522516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685386 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.218 local terms energy: -162.653131 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -557.533672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793044 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.016 local terms energy: -155.086832 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -47.556 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -542.713246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.352589 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.002 local terms energy: -156.183582 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -524.661246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.661246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.160082 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.606 local terms energy: -148.198072 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -524.849157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.238745 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.871 local terms energy: -138.269153 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -527.702997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.702997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.935278 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.002 local terms energy: -146.203196 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -479.258233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.433096 (E_RNA) where: Base-Base interactions energy: -343.673 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.139 local terms energy: -139.621120 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 4.175 (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: 385 Temperature: 1.300000 Total energy: -488.906484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.906484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487900 (E_RNA) where: Base-Base interactions energy: -363.436 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.002 local terms energy: -126.475296 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -498.843532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.843532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.572826 (E_RNA) where: Base-Base interactions energy: -358.168 where: short stacking energy: -140.388 Base-Backbone interact. energy: -0.001 local terms energy: -141.404148 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -572.128716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.128716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.157589 (E_RNA) where: Base-Base interactions energy: -401.851 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.334 local terms energy: -171.277033 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -565.250173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615767 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.490 local terms energy: -169.277674 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -557.577956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.854673 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.289295 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.313 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: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -537.366314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.366314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.794805 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.054 local terms energy: -142.679803 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -535.667737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.667737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.884489 (E_RNA) where: Base-Base interactions energy: -384.580 where: short stacking energy: -149.912 Base-Backbone interact. energy: 0.317 local terms energy: -154.424765 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -542.489025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.046020 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.009 local terms energy: -145.474978 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -507.308860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.699892 (E_RNA) where: Base-Base interactions energy: -366.696 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.034 local terms energy: -140.969701 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -515.873037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.873037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083381 (E_RNA) where: Base-Base interactions energy: -375.307 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.002 local terms energy: -140.774797 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -508.476385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.542976 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.006 local terms energy: -139.947750 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -492.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.159197 (E_RNA) where: Base-Base interactions energy: -355.471 where: short stacking energy: -147.573 Base-Backbone interact. energy: 0.133 local terms energy: -138.820742 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -569.240471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590444 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.001 local terms energy: -167.058038 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -555.220274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.540556 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.009 local terms energy: -153.555919 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -551.553529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.723716 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.182 local terms energy: -155.941562 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -45.740 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -547.075924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.075924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.797351 (E_RNA) where: Base-Base interactions energy: -392.395 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.124 local terms energy: -155.626111 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -531.715659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.715659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153566 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.211 local terms energy: -147.431857 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -44.652 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -532.414877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.414877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632316 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.193 local terms energy: -144.142305 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -489.644037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.644037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.862594 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -125.767 Base-Backbone interact. energy: -0.225 local terms energy: -142.424843 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -516.653897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.980894 (E_RNA) where: Base-Base interactions energy: -376.837 where: short stacking energy: -141.918 Base-Backbone interact. energy: 0.547 local terms energy: -140.690828 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -495.042861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.481437 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.053 local terms energy: -135.082140 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -494.229215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.229215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.793371 (E_RNA) where: Base-Base interactions energy: -354.685 where: short stacking energy: -135.121 Base-Backbone interact. energy: -0.078 local terms energy: -140.030142 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -43.098 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -564.373716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.373716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.520147 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.042 local terms energy: -161.465654 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -550.440018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.440018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.510458 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.002 local terms energy: -161.939511 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -46.536 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -550.714697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886826 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.043 local terms energy: -151.267005 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.476 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -539.024313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.024313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.402598 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.101 local terms energy: -150.574702 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -539.343674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.446278 (E_RNA) where: Base-Base interactions energy: -392.643 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.004 local terms energy: -146.799262 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -533.805896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.805896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418771 (E_RNA) where: Base-Base interactions energy: -379.687 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.000 local terms energy: -154.731388 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -47.333 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: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -532.697976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.697976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215760 (E_RNA) where: Base-Base interactions energy: -387.151 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.006 local terms energy: -146.058611 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.037 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -459.715724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.715724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.440527 (E_RNA) where: Base-Base interactions energy: -342.199 where: short stacking energy: -124.574 Base-Backbone interact. energy: -0.010 local terms energy: -120.876862 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -510.166862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.166862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.557562 (E_RNA) where: Base-Base interactions energy: -368.190 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.002 local terms energy: -142.365607 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -502.019321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.019321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.376641 (E_RNA) where: Base-Base interactions energy: -357.789 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.105 local terms energy: -144.483079 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -45.271 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -572.599209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680630 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.001 local terms energy: -168.701001 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -548.352159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.837829 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.279 local terms energy: -144.598909 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -565.410820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101498 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.005 local terms energy: -163.462406 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -543.710599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.710599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071138 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.001 local terms energy: -154.389667 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -543.225586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434553 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.004 local terms energy: -156.005103 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.892 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -532.372868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.372868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126927 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.011 local terms energy: -150.008719 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -512.551754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.551754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.469602 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.052 local terms energy: -143.206343 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -44.918 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -509.489471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.489471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845390 (E_RNA) where: Base-Base interactions energy: -366.777 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.172 local terms energy: -143.074940 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -458.002203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126675 (E_RNA) where: Base-Base interactions energy: -335.530 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.032 local terms energy: -124.850505 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -500.237909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.237909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723679 (E_RNA) where: Base-Base interactions energy: -363.191 where: short stacking energy: -134.690 Base-Backbone interact. energy: 0.004 local terms energy: -137.536956 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -40.541 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -559.728082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.728082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.874724 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.003 local terms energy: -155.199738 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -46.363 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: 390 Temperature: 0.950000 Total energy: -563.624255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705138 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.005 local terms energy: -160.833272 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -47.190 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -554.391215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.391215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566811 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.046 local terms energy: -156.105947 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -45.722 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -539.590676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.713946 (E_RNA) where: Base-Base interactions energy: -389.716 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.002 local terms energy: -149.996417 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -543.532419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.448619 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.279 local terms energy: -151.358549 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -526.053599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.053599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.203130 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.046 local terms energy: -148.431177 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -47.783 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: 390 Temperature: 1.200000 Total energy: -528.139094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.139094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.382927 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.002 local terms energy: -148.911251 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -509.725614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.725614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.354055 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -139.525 Base-Backbone interact. energy: 1.286 local terms energy: -141.006090 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -41.750 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -504.810464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017023 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -140.942 Base-Backbone interact. energy: 0.000 local terms energy: -139.293831 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -47.307 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -438.512886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.512886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.511429 (E_RNA) where: Base-Base interactions energy: -332.762 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.128 local terms energy: -109.675001 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -561.190797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.190797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453112 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.001 local terms energy: -163.814612 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -558.964732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186597 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -152.730 Base-Backbone interact. energy: 0.811 local terms energy: -163.922860 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.269 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -557.045183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236996 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.007 local terms energy: -163.873327 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.665 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -558.071652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287124 (E_RNA) where: Base-Base interactions energy: -398.937 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.045 local terms energy: -159.305405 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -47.086 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -520.939817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.939817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.305113 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.005 local terms energy: -146.402568 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -545.042737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.277531 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.001 local terms energy: -145.899021 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.641 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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -540.028608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.028608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.470183 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.002 local terms energy: -146.431807 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -512.028753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.028753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504510 (E_RNA) where: Base-Base interactions energy: -373.951 where: short stacking energy: -144.924 Base-Backbone interact. energy: 1.020 local terms energy: -139.574009 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -513.918264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.983497 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.069 local terms energy: -139.883180 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -417.399592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.399592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.199356 (E_RNA) where: Base-Base interactions energy: -304.540 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.277 local terms energy: -113.443477 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -573.162036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432852 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.000 local terms energy: -168.727169 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -557.885846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.885846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103513 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.203 local terms energy: -160.410488 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.431 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -551.026376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.546242 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.006 local terms energy: -157.976338 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -47.964 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -548.319527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.021511 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.006 local terms energy: -163.157341 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.685 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -543.884437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.884437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.126792 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.002 local terms energy: -145.064504 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.690 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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -515.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846891 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -145.402 Base-Backbone interact. energy: 0.748 local terms energy: -138.029560 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -42.480 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -530.050127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.050127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.217876 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -146.840 Base-Backbone interact. energy: 1.592 local terms energy: -150.314474 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -43.047 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -519.114875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.041967 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.007 local terms energy: -142.016108 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -507.371878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.371878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.954699 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.038 local terms energy: -138.673558 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -425.222285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.222285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.691162 (E_RNA) where: Base-Base interactions energy: -312.806 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.845 local terms energy: -118.428342 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -570.384224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712407 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.001 local terms energy: -168.216078 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.372 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -559.886975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.886975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.111180 (E_RNA) where: Base-Base interactions energy: -400.285 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.239 local terms energy: -159.587002 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -47.300 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -558.251379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498626 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.128 local terms energy: -163.443568 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -49.091 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -539.483028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.543733 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.050 local terms energy: -158.400758 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -47.585 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -548.367073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533690 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.038 local terms energy: -151.991141 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -529.756943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.756943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.036842 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.124 local terms energy: -140.286515 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -47.637 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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -515.353604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.353604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967604 (E_RNA) where: Base-Base interactions energy: -369.046 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.112 local terms energy: -147.194590 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -509.689206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.689206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.318186 (E_RNA) where: Base-Base interactions energy: -373.830 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.006 local terms energy: -137.907779 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -509.602283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056539 (E_RNA) where: Base-Base interactions energy: -361.660 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.008 local terms energy: -148.388504 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -440.803472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.803472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.440859 (E_RNA) where: Base-Base interactions energy: -318.774 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.245 local terms energy: -123.465466 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 1.637 (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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -563.572090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115923 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.240 local terms energy: -162.454603 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -49.837 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -570.911279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013742 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.000 local terms energy: -160.875146 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -53.306 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -553.353722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.353722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486229 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.295 local terms energy: -158.052497 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.096 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -539.050873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.050873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614382 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.001 local terms energy: -142.960168 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -544.557740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.557740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956585 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.126 local terms energy: -154.064916 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -530.909577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.909577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.207985 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.005 local terms energy: -143.409654 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -530.361741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.361741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.711018 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.759 local terms energy: -144.183648 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -46.980 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: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -510.052213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.052213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.512119 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -144.631 Base-Backbone interact. energy: 0.140 local terms energy: -136.512380 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -43.144 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -501.254470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.254470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.980009 (E_RNA) where: Base-Base interactions energy: -357.586 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.281 local terms energy: -144.112455 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -45.247 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -416.269836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.269836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.225341 (E_RNA) where: Base-Base interactions energy: -313.789 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.008 local terms energy: -107.499408 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 4.956 (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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -568.119585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303207 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.001 local terms energy: -158.685245 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -567.742660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061995 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.033 local terms energy: -165.117628 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.284 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: 395 Temperature: 1.000000 Total energy: -547.143916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517684 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.280 local terms energy: -149.713407 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -543.637905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.029909 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.239 local terms energy: -151.552124 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -46.519 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -537.697111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.697111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886630 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.001 local terms energy: -146.088398 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -531.383170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.820899 (E_RNA) where: Base-Base interactions energy: -377.682 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.001 local terms energy: -154.445610 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -532.180452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.180452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925766 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.584 local terms energy: -146.952578 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -520.813595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.857406 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.050 local terms energy: -141.393145 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -496.408016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.408016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837180 (E_RNA) where: Base-Base interactions energy: -370.530 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.260 local terms energy: -127.891765 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -426.183223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.183223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.121634 (E_RNA) where: Base-Base interactions energy: -318.758 where: short stacking energy: -114.181 Base-Backbone interact. energy: 0.699 local terms energy: -109.062842 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -563.192636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.192636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245069 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.001 local terms energy: -163.973329 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -48.880 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -556.845106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046422 (E_RNA) where: Base-Base interactions energy: -395.551 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.004 local terms energy: -161.491087 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.369 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: 396 Temperature: 1.000000 Total energy: -547.547721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.547721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783996 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.017 local terms energy: -154.457158 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -541.163982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.163982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.798137 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.000 local terms energy: -150.422745 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -536.601294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944633 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.007 local terms energy: -149.981109 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.494 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -528.445555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.840384 (E_RNA) where: Base-Base interactions energy: -378.682 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.006 local terms energy: -150.152356 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -521.644971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.644971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923193 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.005 local terms energy: -145.360233 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -520.176015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.176015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.926926 (E_RNA) where: Base-Base interactions energy: -377.851 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.002 local terms energy: -143.073800 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -491.396217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.396217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.081402 (E_RNA) where: Base-Base interactions energy: -365.056 where: short stacking energy: -137.504 Base-Backbone interact. energy: -0.009 local terms energy: -127.441640 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -403.297626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.297626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.433914 (E_RNA) where: Base-Base interactions energy: -301.819 where: short stacking energy: -116.785 Base-Backbone interact. energy: -0.178 local terms energy: -108.436768 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 7.136 (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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -564.038136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223116 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.123 local terms energy: -168.723145 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -576.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.870733 (E_RNA) where: Base-Base interactions energy: -410.204 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.043 local terms energy: -166.623885 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -558.266310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754965 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.190 local terms energy: -155.109005 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -45.186 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -552.939106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990492 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.002 local terms energy: -157.575505 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.051 (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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -545.828185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.183146 (E_RNA) where: Base-Base interactions energy: -380.902 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.616 local terms energy: -164.665579 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -533.730426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.157613 (E_RNA) where: Base-Base interactions energy: -389.140 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.004 local terms energy: -145.014207 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -48.433 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -519.668021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.668021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.870062 (E_RNA) where: Base-Base interactions energy: -378.994 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.100 local terms energy: -140.775385 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -46.143 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -513.510152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.510152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698914 (E_RNA) where: Base-Base interactions energy: -378.907 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.594 local terms energy: -134.198106 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -43.595 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -510.880934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.880934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.392658 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.004 local terms energy: -130.304477 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -399.810023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.810023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.224249 (E_RNA) where: Base-Base interactions energy: -294.036 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.040 local terms energy: -109.171033 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -573.023495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170145 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.001 local terms energy: -167.106181 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.818 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -561.989473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.135472 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -164.319065 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -539.903613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.903613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.085098 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.018 local terms energy: -150.637509 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -550.429713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.186931 (E_RNA) where: Base-Base interactions energy: -387.995 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.001 local terms energy: -163.190598 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -534.830387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499744 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.214 local terms energy: -149.327126 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -43.951 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -531.750767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.750767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272548 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.024 local terms energy: -146.190017 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -45.375 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -516.947819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658954 (E_RNA) where: Base-Base interactions energy: -365.208 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.001 local terms energy: -152.450565 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.676 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -517.754558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.754558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.405665 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.006 local terms energy: -142.168299 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -508.404408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.404408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705408 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.044 local terms energy: -137.778320 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -46.497 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -402.834287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.834287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.183210 (E_RNA) where: Base-Base interactions energy: -307.699 where: short stacking energy: -116.984 Base-Backbone interact. energy: 0.553 local terms energy: -100.036822 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 4.349 (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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -574.991385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248208 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.062 local terms energy: -168.959141 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.234 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -570.817934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956315 (E_RNA) where: Base-Base interactions energy: -406.155 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.002 local terms energy: -164.799865 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -50.208 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -540.638591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.638591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855300 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.002 local terms energy: -155.184622 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -43.229 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: 399 Temperature: 1.050000 Total energy: -558.018300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516994 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.044 local terms energy: -164.455342 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -540.925685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.925685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.402997 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.008 local terms energy: -151.645366 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -522.456761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.456761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.638119 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.001 local terms energy: -154.207745 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -522.350330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.618999 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.236 local terms energy: -146.091598 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -514.978013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143277 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.004 local terms energy: -139.049132 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -501.837111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.837111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013098 (E_RNA) where: Base-Base interactions energy: -362.773 where: short stacking energy: -133.718 Base-Backbone interact. energy: -0.111 local terms energy: -139.129501 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -44.922 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -357.079508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.079508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.162919 (E_RNA) where: Base-Base interactions energy: -261.989 where: short stacking energy: -98.558 Base-Backbone interact. energy: 1.276 local terms energy: -105.449628 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -577.200000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435477 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.048 local terms energy: -163.407565 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -568.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097693 (E_RNA) where: Base-Base interactions energy: -406.484 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.047 local terms energy: -162.566923 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -547.339950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.610053 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.244 local terms energy: -157.337511 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -45.943 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -547.962540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.962540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072408 (E_RNA) where: Base-Base interactions energy: -386.294 where: short stacking energy: -151.862 Base-Backbone interact. energy: -0.290 local terms energy: -161.489086 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -533.620267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.620267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.875480 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.018 local terms energy: -136.489975 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -539.187467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.187467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524313 (E_RNA) where: Base-Base interactions energy: -376.820 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.362 local terms energy: -163.209325 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -526.000358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.000358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125740 (E_RNA) where: Base-Base interactions energy: -383.146 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.002 local terms energy: -142.977717 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -526.295225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.295225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.555855 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.001 local terms energy: -139.348190 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -47.831 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -495.159635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.159635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.541976 (E_RNA) where: Base-Base interactions energy: -377.631 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.051 local terms energy: -117.860230 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -40.977 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -415.092950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.092950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.265444 (E_RNA) where: Base-Base interactions energy: -291.603 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.788 local terms energy: -126.874642 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -567.582769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.772626 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.007 local terms energy: -157.940786 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -564.066363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.066363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.310718 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.001 local terms energy: -157.427411 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -547.510141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539101 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.362059 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.933 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: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -556.499489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914482 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.005 local terms energy: -169.973990 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -538.688814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079130 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.001 local terms energy: -150.418908 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.620 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -524.057280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.057280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.294137 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -141.419 Base-Backbone interact. energy: 1.066 local terms energy: -142.784037 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -45.414 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -529.779538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.779538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.026281 (E_RNA) where: Base-Base interactions energy: -381.523 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.023 local terms energy: -148.481032 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -524.145024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.145024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.414502 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.232 local terms energy: -134.654792 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -496.222720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.539900 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -136.645 Base-Backbone interact. energy: -0.793 local terms energy: -138.527389 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -43.843 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: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -396.471754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.471754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.551926 (E_RNA) where: Base-Base interactions energy: -290.842 where: short stacking energy: -106.289 Base-Backbone interact. energy: 1.496 local terms energy: -110.206310 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -571.040425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.040425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400718 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.164 local terms energy: -172.236955 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -49.415 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -569.434667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774117 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.002 local terms energy: -165.364121 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -551.235357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363040 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.009 local terms energy: -153.561464 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -551.068764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.394016 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.448 local terms energy: -158.269159 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.422 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: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -542.386408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.649793 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.164 local terms energy: -146.716287 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -528.733885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.733885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.865106 (E_RNA) where: Base-Base interactions energy: -384.368 where: short stacking energy: -147.174 Base-Backbone interact. energy: 0.888 local terms energy: -145.495880 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -525.417753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.417753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.552075 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.062 local terms energy: -145.539405 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -511.012294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.012294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.707275 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.594 local terms energy: -142.124265 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -511.565604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.565604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402012 (E_RNA) where: Base-Base interactions energy: -376.032 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.004 local terms energy: -136.365878 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -406.338976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.338976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.714131 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.771 local terms energy: -119.377034 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -573.114159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367571 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.000 local terms energy: -169.084675 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.409 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -556.120765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.120765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.296078 (E_RNA) where: Base-Base interactions energy: -399.146 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.053 local terms energy: -157.096444 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.482 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -554.042256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356992 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.011 local terms energy: -155.501873 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -550.225582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.455484 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.007 local terms energy: -159.753789 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -532.196721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.196721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.562868 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.087 local terms energy: -143.168785 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -534.567886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.567886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598075 (E_RNA) where: Base-Base interactions energy: -389.655 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.003 local terms energy: -145.364941 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -530.510825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.978659 (E_RNA) where: Base-Base interactions energy: -383.507 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.221 local terms energy: -148.154768 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.468 (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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -517.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.164912 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.001 local terms energy: -144.199981 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.250 (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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -502.448830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.448830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.800276 (E_RNA) where: Base-Base interactions energy: -366.376 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.047 local terms energy: -136.377225 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -45.150 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -409.334451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.334451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.360010 (E_RNA) where: Base-Base interactions energy: -296.840 where: short stacking energy: -105.313 Base-Backbone interact. energy: -0.791 local terms energy: -115.729123 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -569.976552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221040 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.001 local terms energy: -163.430603 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -561.540763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.670187 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.239 local terms energy: -157.324306 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -565.431453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.515457 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.004 local terms energy: -158.730006 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.323 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -543.268198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.268198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.690570 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.086 local terms energy: -154.171617 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.308 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -541.589744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.589744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.826926 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.002 local terms energy: -149.406236 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -521.258904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.258904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.665288 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.046 local terms energy: -131.332921 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -43.833 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -524.273110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.502247 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.323 local terms energy: -147.564024 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -43.459 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -518.813964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106736 (E_RNA) where: Base-Base interactions energy: -371.022 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.017 local terms energy: -150.794769 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -502.764207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.764207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.177521 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.022 local terms energy: -145.600643 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -405.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.281869 (E_RNA) where: Base-Base interactions energy: -302.207 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.436 local terms energy: -113.638495 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 10.485 (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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -569.615924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.975027 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.007 local terms energy: -163.992364 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -571.585378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742963 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.002 local terms energy: -162.578747 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -554.609657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.609657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903840 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.001 local terms energy: -161.405455 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -543.494499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357836 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.039 local terms energy: -155.614840 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.335 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -550.588530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.588530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997405 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.113 local terms energy: -155.128747 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -545.423379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.423379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.634793 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.004 local terms energy: -156.538173 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -522.747361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.747361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.150540 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.013 local terms energy: -150.686776 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -514.136795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.136795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.943354 (E_RNA) where: Base-Base interactions energy: -365.330 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.029 local terms energy: -149.584600 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -510.707899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.707899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.072277 (E_RNA) where: Base-Base interactions energy: -364.126 where: short stacking energy: -143.041 Base-Backbone interact. energy: -0.301 local terms energy: -147.118301 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -428.076788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.076788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.062185 (E_RNA) where: Base-Base interactions energy: -315.664 where: short stacking energy: -113.767 Base-Backbone interact. energy: 0.497 local terms energy: -114.895158 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -576.516199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771604 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.062 local terms energy: -167.281581 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -556.101977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.217319 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.212 local terms energy: -152.193033 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -554.274685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835863 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.576 local terms energy: -155.183417 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -542.243872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.243872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455242 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.005 local terms energy: -150.477063 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.689 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -542.025332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399650 (E_RNA) where: Base-Base interactions energy: -396.194 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.001 local terms energy: -146.949071 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -528.359751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026772 (E_RNA) where: Base-Base interactions energy: -386.495 where: short stacking energy: -151.147 Base-Backbone interact. energy: 0.122 local terms energy: -143.572550 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -531.115040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.115040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721002 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.636 local terms energy: -146.229730 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -509.647158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.837890 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.447 local terms energy: -135.786141 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -49.250 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -511.787445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.787445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.318427 (E_RNA) where: Base-Base interactions energy: -370.825 where: short stacking energy: -142.042 Base-Backbone interact. energy: -0.083 local terms energy: -141.410714 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -43.196 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -441.704175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.704175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.241272 (E_RNA) where: Base-Base interactions energy: -333.077 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.332 local terms energy: -111.831672 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -571.193883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227586 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.046 local terms energy: -164.165909 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.708 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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -558.746744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842870 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.591 local terms energy: -164.482081 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.129 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -555.975835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.301510 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.230 local terms energy: -155.186764 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -45.644 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: 407 Temperature: 1.050000 Total energy: -552.681101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.681101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.005517 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.020 local terms energy: -155.332652 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -546.087058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.087058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307958 (E_RNA) where: Base-Base interactions energy: -393.969 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.058 local terms energy: -152.280957 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -545.506604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.824680 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.246 local terms energy: -153.051203 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -521.798409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.798409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139713 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -136.581 Base-Backbone interact. energy: 1.215 local terms energy: -152.272017 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -506.283506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.283506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.263030 (E_RNA) where: Base-Base interactions energy: -366.302 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.001 local terms energy: -140.960282 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -507.058421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.058421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.410571 (E_RNA) where: Base-Base interactions energy: -368.527 where: short stacking energy: -134.370 Base-Backbone interact. energy: -0.029 local terms energy: -139.237844 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -440.744549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.744549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.831624 (E_RNA) where: Base-Base interactions energy: -318.472 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.195 local terms energy: -124.164483 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -572.268350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460539 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.007 local terms energy: -169.554693 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -564.114456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.265002 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.264 local terms energy: -158.126494 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -47.426 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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -561.912599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571338 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.005 local terms energy: -164.581826 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.415 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -550.103080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.103080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.554583 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.023 local terms energy: -161.502515 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -46.373 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: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -533.694544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.694544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.935558 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.007 local terms energy: -146.215239 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -525.976645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.976645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.135523 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.003 local terms energy: -143.698407 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -516.268749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.268749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510158 (E_RNA) where: Base-Base interactions energy: -369.320 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.018 local terms energy: -147.172007 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -47.563 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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -531.500119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.500119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.083202 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.007 local terms energy: -144.275391 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.583 (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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -500.080806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485538 (E_RNA) where: Base-Base interactions energy: -363.326 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.239 local terms energy: -136.920762 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -457.407488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.407488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.025764 (E_RNA) where: Base-Base interactions energy: -343.271 where: short stacking energy: -126.124 Base-Backbone interact. energy: -0.197 local terms energy: -114.558237 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -34.495 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -576.662964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.662964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915885 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.001 local terms energy: -164.400195 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.515 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -569.537946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.537946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607323 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.030 local terms energy: -165.560134 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.896 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -554.309122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.495067 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.003 local terms energy: -157.675021 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -558.396124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675443 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -158.488 Base-Backbone interact. energy: -1.006 local terms energy: -152.331714 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -47.721 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -532.465492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.465492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844811 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -140.689 Base-Backbone interact. energy: -0.000 local terms energy: -160.546707 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -45.899 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -529.004832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.004832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.485966 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.046 local terms energy: -149.549003 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -515.600712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.600712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884719 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.161 local terms energy: -141.520729 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -510.972810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.972810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.310779 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.160 local terms energy: -132.383969 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -493.585913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.585913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.761608 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.012 local terms energy: -137.011782 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -448.046301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.488649 (E_RNA) where: Base-Base interactions energy: -333.105 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.274 local terms energy: -117.109740 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -572.178710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.178710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447602 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.002 local terms energy: -162.872153 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -550.959322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.192691 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.004 local terms energy: -147.743743 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -44.638 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: 410 Temperature: 1.000000 Total energy: -550.690180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746642 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.006 local terms energy: -143.268022 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -46.277 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -542.037819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.037819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434666 (E_RNA) where: Base-Base interactions energy: -396.678 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.627 local terms energy: -148.338415 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -540.363897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540563 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.103 local terms energy: -150.071342 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -46.883 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: 410 Temperature: 1.150000 Total energy: -530.583667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.077949 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.291 local terms energy: -144.370511 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.634 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: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -533.991389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.991389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.449305 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.150 local terms energy: -155.452577 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -514.433541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.433541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.183662 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.033 local terms energy: -140.035981 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -498.418437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.418437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.081060 (E_RNA) where: Base-Base interactions energy: -357.848 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.054 local terms energy: -141.900699 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -452.542787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.542787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.255024 (E_RNA) where: Base-Base interactions energy: -332.518 where: short stacking energy: -121.311 Base-Backbone interact. energy: 0.888 local terms energy: -122.624974 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -30.684 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -566.958939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342689 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.156 local terms energy: -160.306760 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -560.331581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.331581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643998 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.001 local terms energy: -161.001248 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.190 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -546.246512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.388979 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.001 local terms energy: -156.903295 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -47.325 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -543.110515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.447227 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.173 local terms energy: -143.635400 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -546.467810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.467810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.892793 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.041 local terms energy: -153.880549 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -535.399101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.399101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548264 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.305 local terms energy: -150.964482 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -539.532253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.532253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889061 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.003 local terms energy: -149.426617 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -48.283 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -505.883425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.883425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565153 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.064 local terms energy: -139.975090 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -485.639350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.639350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.360221 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.557 local terms energy: -142.372880 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -477.968179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.968179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.319830 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -133.607 Base-Backbone interact. energy: 0.277 local terms energy: -122.618539 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -573.828736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875473 (E_RNA) where: Base-Base interactions energy: -407.356 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.295 local terms energy: -166.224434 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -47.978 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -566.876726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.876726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166857 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.000 local terms energy: -159.359824 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -553.359035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633214 (E_RNA) where: Base-Base interactions energy: -399.961 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.273 local terms energy: -153.399818 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -559.462364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980245 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.001 local terms energy: -150.785778 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -552.075949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.652673 (E_RNA) where: Base-Base interactions energy: -393.911 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.007 local terms energy: -158.733969 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -539.656899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.656899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.914091 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.001 local terms energy: -150.832455 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -46.236 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: 412 Temperature: 1.200000 Total energy: -520.629902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.629902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.994432 (E_RNA) where: Base-Base interactions energy: -370.633 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.000 local terms energy: -150.360857 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -46.327 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -506.481477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.481477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.208797 (E_RNA) where: Base-Base interactions energy: -367.997 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.727 local terms energy: -138.484961 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -41.308 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -498.243264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.243264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.624178 (E_RNA) where: Base-Base interactions energy: -356.026 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.119 local terms energy: -142.479157 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -441.809588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.809588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.350118 (E_RNA) where: Base-Base interactions energy: -327.072 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.302 local terms energy: -115.976753 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -573.987862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052441 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.001 local terms energy: -168.437372 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -47.696 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: 413 Temperature: 0.950000 Total energy: -565.565992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877650 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.013 local terms energy: -168.039724 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.461 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -559.564125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673204 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.217 local terms energy: -155.124300 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -548.523875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.523875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.631359 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.014 local terms energy: -156.060558 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -536.543968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000721 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.241 local terms energy: -152.838574 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -535.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.433810 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.004 local terms energy: -146.399487 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -521.254661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.254661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.981283 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -143.229 Base-Backbone interact. energy: 0.246 local terms energy: -147.234798 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -512.922670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.358359 (E_RNA) where: Base-Base interactions energy: -381.509 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.021 local terms energy: -131.828935 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -44.264 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -506.635168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.635168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907180 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.003 local terms energy: -128.376406 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -433.869122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.869122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.539536 (E_RNA) where: Base-Base interactions energy: -330.480 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.089 local terms energy: -104.970642 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -571.668776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.668776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904980 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.002 local terms energy: -166.601129 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -52.341 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -561.996936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040896 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.786 local terms energy: -163.155855 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -551.842084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.254770 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.001 local terms energy: -163.009848 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -561.959778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979583 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.002 local terms energy: -171.137701 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -540.609738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.295758 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.053 local terms energy: -150.015384 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -538.771275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.771275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.250573 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.305 local terms energy: -153.601379 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -508.165574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.165574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.514274 (E_RNA) where: Base-Base interactions energy: -363.785 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.085 local terms energy: -144.644457 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -42.082 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -515.751279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.405692 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.102 local terms energy: -143.547813 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -48.085 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -511.146410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.146410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519435 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -141.829 Base-Backbone interact. energy: -0.165 local terms energy: -142.206916 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -42.745 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -481.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.447849 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -137.751 Base-Backbone interact. energy: 0.790 local terms energy: -126.350015 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -568.859199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.955232 (E_RNA) where: Base-Base interactions energy: -400.307 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.005 local terms energy: -168.643942 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.402 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -565.352786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435108 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -158.998 Base-Backbone interact. energy: 0.791 local terms energy: -161.654683 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.214 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -552.558112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.788982 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.281 local terms energy: -153.947268 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -45.109 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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -549.223439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.223439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.368480 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.130 local terms energy: -153.015649 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -546.266871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.791917 (E_RNA) where: Base-Base interactions energy: -390.990 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.322 local terms energy: -155.480063 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -47.974 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -516.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.323801 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.033 local terms energy: -137.883883 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -530.213075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.213075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359643 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.009 local terms energy: -149.502756 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -46.142 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -518.832036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.832036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236601 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -152.981 Base-Backbone interact. energy: -1.078 local terms energy: -133.443386 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -497.741759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.242374 (E_RNA) where: Base-Base interactions energy: -361.320 where: short stacking energy: -134.486 Base-Backbone interact. energy: -0.129 local terms energy: -136.793007 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -39.899 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -478.181986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319139 (E_RNA) where: Base-Base interactions energy: -357.315 where: short stacking energy: -137.211 Base-Backbone interact. energy: 5.682 local terms energy: -128.093064 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -579.981923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176900 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.004 local terms energy: -169.667919 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -48.717 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -573.073923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341848 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.416 local terms energy: -168.776364 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -547.740729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776288 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.235 local terms energy: -159.126021 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -554.954720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193745 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.007 local terms energy: -162.172242 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -46.059 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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -550.421891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846131 (E_RNA) where: Base-Base interactions energy: -394.051 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.280 local terms energy: -156.658101 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -531.352092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.352092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687921 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.223 local terms energy: -150.209471 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.152 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -503.251643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.251643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.540193 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -142.086 Base-Backbone interact. energy: -0.004 local terms energy: -123.335964 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -42.048 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -512.326482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.326482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.825559 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.419 local terms energy: -140.595126 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -49.878 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -491.568935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.817450 (E_RNA) where: Base-Base interactions energy: -361.292 where: short stacking energy: -135.217 Base-Backbone interact. energy: 1.692 local terms energy: -132.217485 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -37.682 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -489.444949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.444949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.629478 (E_RNA) where: Base-Base interactions energy: -361.848 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.051 local terms energy: -128.992114 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -572.247066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.490933 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.000 local terms energy: -166.523093 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -574.268412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467894 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.003 local terms energy: -168.619258 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -547.457882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669825 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.044 local terms energy: -154.044881 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -553.092564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583499 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.006 local terms energy: -155.468399 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.491 (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: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -543.301148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559676 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.169 local terms energy: -159.694181 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.241 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -523.830835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.913464 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.311 local terms energy: -130.252417 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -39.201 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -513.280066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.280066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.865711 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.252 local terms energy: -142.993581 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -512.925684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.925684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759474 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.086 local terms energy: -154.825584 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -513.490236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.490236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764151 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -140.762 Base-Backbone interact. energy: -1.068 local terms energy: -137.404101 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.833 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -502.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.742291 (E_RNA) where: Base-Base interactions energy: -359.682 where: short stacking energy: -134.956 Base-Backbone interact. energy: -0.325 local terms energy: -142.735282 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -47.989 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -562.474749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710823 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.931 local terms energy: -162.897530 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -557.001181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.001181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290728 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.004 local terms energy: -161.954985 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.866 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -556.102262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.628647 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.041 local terms energy: -158.019907 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -550.809321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.809321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523118 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.167 local terms energy: -160.203395 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -532.345068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.345068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765116 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.201 local terms energy: -140.584726 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -533.013028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.013028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.345855 (E_RNA) where: Base-Base interactions energy: -381.626 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.069 local terms energy: -151.650823 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -45.141 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -513.428344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.428344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555936 (E_RNA) where: Base-Base interactions energy: -376.419 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.003 local terms energy: -137.134036 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -42.985 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -515.224728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.224728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.319610 (E_RNA) where: Base-Base interactions energy: -379.303 where: short stacking energy: -146.775 Base-Backbone interact. energy: 2.090 local terms energy: -138.267590 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -487.108410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.644834 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.972 local terms energy: -130.834253 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -487.523727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.523727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.456140 (E_RNA) where: Base-Base interactions energy: -371.185 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.056 local terms energy: -117.215233 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -43.908 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -569.431220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582150 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.123 local terms energy: -168.203207 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -560.813721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.127355 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.001 local terms energy: -159.454643 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -560.144033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.144033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444238 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.001 local terms energy: -162.268324 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.714 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -537.816599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401441 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.117 local terms energy: -152.738814 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -541.511682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.511682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649735 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.166 local terms energy: -156.923922 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -45.724 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -532.328072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.456970 (E_RNA) where: Base-Base interactions energy: -385.187 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.429 local terms energy: -146.840881 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -45.136 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -513.780113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.780113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.372974 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.605 local terms energy: -141.014141 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -500.087464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.424972 (E_RNA) where: Base-Base interactions energy: -369.041 where: short stacking energy: -124.839 Base-Backbone interact. energy: 2.423 local terms energy: -134.802999 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.338 (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: 419 Temperature: 1.300000 Total energy: -518.083711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537539 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.459 local terms energy: -142.391897 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -490.499598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.499598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.796211 (E_RNA) where: Base-Base interactions energy: -355.469 where: short stacking energy: -136.679 Base-Backbone interact. energy: -0.105 local terms energy: -135.221431 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -43.067 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -569.496046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.496046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.598490 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -161.868 Base-Backbone interact. energy: 0.066 local terms energy: -165.345920 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -563.940544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.230979 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.169 local terms energy: -163.861083 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.940 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -546.594528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.172160 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.017 local terms energy: -159.041999 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -541.182863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.182863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379350 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.046 local terms energy: -149.305703 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -525.674430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.674430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058763 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.043 local terms energy: -137.667234 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -41.770 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -524.003140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.003140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.181850 (E_RNA) where: Base-Base interactions energy: -379.040 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.609 local terms energy: -144.532670 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.915 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -517.681297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.681297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.791218 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.672 local terms energy: -138.859116 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.505 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -500.578601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.578601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.169816 (E_RNA) where: Base-Base interactions energy: -372.434 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.009 local terms energy: -128.727378 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -495.481195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.481195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.993671 (E_RNA) where: Base-Base interactions energy: -361.003 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.082 local terms energy: -135.167493 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -445.187266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.187266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.042255 (E_RNA) where: Base-Base interactions energy: -319.333 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.097 local terms energy: -129.552355 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -571.009670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188942 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.017 local terms energy: -164.393102 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.338 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: 421 Temperature: 0.950000 Total energy: -566.336788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371770 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -163.064339 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -546.874003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069698 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.001 local terms energy: -149.901746 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -547.498997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.498997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.503803 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.001 local terms energy: -156.002477 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.005 (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: 421 Temperature: 1.100000 Total energy: -529.384104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.384104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.726846 (E_RNA) where: Base-Base interactions energy: -384.112 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.876 local terms energy: -144.738945 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -43.052 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: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -514.190971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.190971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.514898 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -146.317 Base-Backbone interact. energy: -1.031 local terms energy: -139.916459 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -42.035 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -507.158664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.158664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.775882 (E_RNA) where: Base-Base interactions energy: -364.429 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.089 local terms energy: -143.257468 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -530.100280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.806584 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.001 local terms energy: -142.862944 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -503.927635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.927635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433915 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.014 local terms energy: -131.757854 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -456.695699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.958255 (E_RNA) where: Base-Base interactions energy: -330.739 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.034 local terms energy: -126.184872 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.445 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -568.779536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940464 (E_RNA) where: Base-Base interactions energy: -405.525 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.001 local terms energy: -163.725195 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -562.552222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980003 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.000 local terms energy: -169.392031 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -549.527493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.527493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897937 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.004 local terms energy: -149.093358 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.291 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -533.466136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.466136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.907260 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.007 local terms energy: -147.298186 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -524.116285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.426533 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.852 local terms energy: -147.825392 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -41.479 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -525.163130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.163130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.952172 (E_RNA) where: Base-Base interactions energy: -382.958 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.001 local terms energy: -142.993883 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.225 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -525.047039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.047039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495708 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.042 local terms energy: -143.966857 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -504.118160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.118160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540161 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.001 local terms energy: -142.535066 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -45.323 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -496.289808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.289808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.474349 (E_RNA) where: Base-Base interactions energy: -368.613 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.068 local terms energy: -128.793259 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -40.363 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -474.116226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.116226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.450033 (E_RNA) where: Base-Base interactions energy: -349.836 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.015 local terms energy: -125.832141 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -579.871911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968277 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.001 local terms energy: -167.409471 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -575.768056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.768056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802918 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.071 local terms energy: -163.278065 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -542.816519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894478 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.001 local terms energy: -148.200894 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -542.261159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.261159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.562833 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.001 local terms energy: -159.556865 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -523.417319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.417319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.760767 (E_RNA) where: Base-Base interactions energy: -381.630 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.448 local terms energy: -141.682874 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -39.252 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: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -522.396353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.396353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660706 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.529 local terms energy: -151.816673 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -516.689447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.162312 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.003 local terms energy: -137.606942 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -46.653 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -495.097863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.097863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031198 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.008 local terms energy: -131.714913 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -42.612 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -501.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.618250 (E_RNA) where: Base-Base interactions energy: -366.539 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.167 local terms energy: -135.545909 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.485 (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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -466.244143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.993509 (E_RNA) where: Base-Base interactions energy: -344.617 where: short stacking energy: -132.847 Base-Backbone interact. energy: 1.797 local terms energy: -124.173363 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -567.615049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747475 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.170 local terms energy: -162.345930 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -565.562603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983903 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.034 local terms energy: -167.625647 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -555.798391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.892156 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.003 local terms energy: -158.157913 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -545.027779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.027779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.314001 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.042 local terms energy: -152.131348 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.814 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -537.690928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.981521 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.624 local terms energy: -152.124318 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -501.496931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.496931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.792400 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.179 local terms energy: -134.771182 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -510.555886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.555886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695039 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.342 local terms energy: -137.531219 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -44.216 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -519.736669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.736669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218516 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.494 local terms energy: -137.070256 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -45.947 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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -478.280461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.280461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.408736 (E_RNA) where: Base-Base interactions energy: -354.513 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.152 local terms energy: -123.743834 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -42.387 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -483.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.356162 (E_RNA) where: Base-Base interactions energy: -355.259 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.030 local terms energy: -128.066833 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -41.686 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -570.603869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978701 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.544 local terms energy: -161.883160 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.859 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -567.315673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.315673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506349 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.212 local terms energy: -165.292745 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.357 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -553.030957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.285130 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.450 local terms energy: -156.557404 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.384 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -548.959141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465780 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.004 local terms energy: -157.187863 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -529.869515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.869515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.112721 (E_RNA) where: Base-Base interactions energy: -383.570 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.796 local terms energy: -145.746096 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -522.428751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.428751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.506986 (E_RNA) where: Base-Base interactions energy: -374.093 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.002 local terms energy: -148.412436 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -508.122244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.122244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.731718 (E_RNA) where: Base-Base interactions energy: -366.675 where: short stacking energy: -143.191 Base-Backbone interact. energy: -1.086 local terms energy: -140.970613 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -498.098571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.098571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.420392 (E_RNA) where: Base-Base interactions energy: -372.714 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.010 local terms energy: -125.695950 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -505.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.324168 (E_RNA) where: Base-Base interactions energy: -376.831 where: short stacking energy: -136.459 Base-Backbone interact. energy: -0.001 local terms energy: -128.492747 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -493.184557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.382478 (E_RNA) where: Base-Base interactions energy: -358.486 where: short stacking energy: -133.537 Base-Backbone interact. energy: -0.089 local terms energy: -135.139739 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -570.186714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646940 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.019 local terms energy: -168.729679 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.441 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -567.287828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392773 (E_RNA) where: Base-Base interactions energy: -404.204 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.007 local terms energy: -163.181906 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -557.992625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227834 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.051 local terms energy: -160.733256 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -546.541609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765108 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.517 local terms energy: -155.339684 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -537.326996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080712 (E_RNA) where: Base-Base interactions energy: -388.043 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.002 local terms energy: -151.366334 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -539.489364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.489364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.861445 (E_RNA) where: Base-Base interactions energy: -379.380 where: short stacking energy: -142.525 Base-Backbone interact. energy: 0.083 local terms energy: -160.564334 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -521.080318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.080318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.659772 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.329 local terms energy: -144.607015 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -44.883 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -484.003510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.884781 (E_RNA) where: Base-Base interactions energy: -356.037 where: short stacking energy: -134.433 Base-Backbone interact. energy: -0.080 local terms energy: -128.767558 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -513.464584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.464584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.977130 (E_RNA) where: Base-Base interactions energy: -372.876 where: short stacking energy: -144.414 Base-Backbone interact. energy: -0.054 local terms energy: -141.047498 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -498.739982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.126105 (E_RNA) where: Base-Base interactions energy: -357.765 where: short stacking energy: -134.213 Base-Backbone interact. energy: -0.004 local terms energy: -141.356787 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -41.306 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -564.605436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753492 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -160.456 Base-Backbone interact. energy: 0.995 local terms energy: -153.845685 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -43.238 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: 427 Temperature: 0.950000 Total energy: -564.642024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264634 (E_RNA) where: Base-Base interactions energy: -406.811 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.006 local terms energy: -158.448090 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -546.355727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.525255 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.009 local terms energy: -151.274223 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -547.805772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.805772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.963686 (E_RNA) where: Base-Base interactions energy: -386.395 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.009 local terms energy: -162.628127 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -535.131732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.131732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631910 (E_RNA) where: Base-Base interactions energy: -383.485 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.290 local terms energy: -151.857023 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.566 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -525.527020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.527020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.793433 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.004 local terms energy: -144.383554 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -521.694023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.694023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.963693 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.013 local terms energy: -139.299608 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -39.699 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -518.325533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.325533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.917003 (E_RNA) where: Base-Base interactions energy: -374.872 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.009 local terms energy: -144.035511 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -493.450939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.450939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688125 (E_RNA) where: Base-Base interactions energy: -362.680 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.654 local terms energy: -134.680250 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -498.481999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.925145 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.472 local terms energy: -125.046384 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -47.394 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -575.268181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.268181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.680897 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.001 local terms energy: -170.909245 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -558.767709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975222 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.044 local terms energy: -155.214715 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -47.477 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: 428 Temperature: 1.000000 Total energy: -559.358650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.358650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514030 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.356 local terms energy: -157.454667 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -542.536568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.536568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.749159 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.069 local terms energy: -145.200162 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.932 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: 428 Temperature: 1.100000 Total energy: -555.105468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.105468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.443548 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.004 local terms energy: -161.046545 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.142 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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -520.021968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.021968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.269031 (E_RNA) where: Base-Base interactions energy: -380.442 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.052 local terms energy: -140.767878 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -510.624249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.624249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791669 (E_RNA) where: Base-Base interactions energy: -371.274 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.090 local terms energy: -139.427795 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -519.237049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.401617 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.002 local terms energy: -145.202191 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -500.185050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.185050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.112060 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.018 local terms energy: -134.731195 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -499.939016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.939016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.166528 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -142.229 Base-Backbone interact. energy: -0.007 local terms energy: -131.327402 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -46.794 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -572.878452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025790 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.003 local terms energy: -155.707657 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.062 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: 429 Temperature: 0.950000 Total energy: -563.177481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361794 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.003 local terms energy: -169.900017 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -50.770 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: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -564.870373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449661 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -159.540 Base-Backbone interact. energy: 0.486 local terms energy: -170.576113 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -549.635488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.635488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.973952 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -157.906 Base-Backbone interact. energy: 0.978 local terms energy: -152.155806 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -541.637868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.637868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.011304 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -147.856 Base-Backbone interact. energy: 0.207 local terms energy: -157.166665 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.216 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: 429 Temperature: 1.150000 Total energy: -523.207149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.207149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.707882 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.231 local terms energy: -146.305209 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -515.525547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.525547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.957135 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -146.853 Base-Backbone interact. energy: 0.110 local terms energy: -135.490998 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -44.901 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -511.076383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.076383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.467900 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -135.222 Base-Backbone interact. energy: -0.020 local terms energy: -151.429979 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -43.315 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: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -477.765674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.765674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.863966 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.021 local terms energy: -119.693995 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -497.014526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.014526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.337100 (E_RNA) where: Base-Base interactions energy: -359.246 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.026 local terms energy: -138.065760 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -43.536 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -571.681735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782953 (E_RNA) where: Base-Base interactions energy: -409.850 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.115 local terms energy: -162.818173 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -49.619 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -568.720810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.720810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.012042 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.042 local terms energy: -168.816459 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -553.944200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330822 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.002 local terms energy: -157.108485 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -551.090078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273765 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.058 local terms energy: -149.752871 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -549.328269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.612487 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.002 local terms energy: -156.447891 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -531.340415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748910 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.301 local terms energy: -140.876825 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -45.213 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -520.022357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831898 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.209 local terms energy: -132.737336 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -509.950943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.950943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.360072 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.392 local terms energy: -131.228560 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -483.242136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.242136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780407 (E_RNA) where: Base-Base interactions energy: -351.603 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.010 local terms energy: -132.166737 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -481.074241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.074241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.487867 (E_RNA) where: Base-Base interactions energy: -345.207 where: short stacking energy: -127.643 Base-Backbone interact. energy: -0.168 local terms energy: -136.112955 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -38.618 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -572.896166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332073 (E_RNA) where: Base-Base interactions energy: -413.902 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.001 local terms energy: -159.428844 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -570.651960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736840 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -163.247 Base-Backbone interact. energy: 1.066 local terms energy: -166.178251 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -538.229162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.229162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.410031 (E_RNA) where: Base-Base interactions energy: -388.296 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.579 local terms energy: -149.535278 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -46.381 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -536.454236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.454236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.657325 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.085 local terms energy: -151.639747 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -532.030275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586519 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.003 local terms energy: -147.470755 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -47.526 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -525.619264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.619264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.187609 (E_RNA) where: Base-Base interactions energy: -387.281 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.255 local terms energy: -138.653518 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -532.106112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.106112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.172321 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.012 local terms energy: -150.353205 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -521.309843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.309843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138673 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.005 local terms energy: -143.616225 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -44.660 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -487.129515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.129515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.672289 (E_RNA) where: Base-Base interactions energy: -355.686 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.233 local terms energy: -131.753399 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -44.272 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -476.894743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.894743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.093065 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.014 local terms energy: -125.068440 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -571.667790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.667790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913448 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.057 local terms energy: -169.890334 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -570.385316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.385316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554443 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -162.502 Base-Backbone interact. energy: 0.040 local terms energy: -167.436865 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.090 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: 432 Temperature: 1.000000 Total energy: -548.967932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335027 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -153.643 Base-Backbone interact. energy: 0.059 local terms energy: -156.603558 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -535.279952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.279952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.643435 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.149 local terms energy: -142.413983 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -540.419622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.419622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.881703 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -152.300 Base-Backbone interact. energy: 0.303 local terms energy: -149.747216 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -518.366707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.366707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599595 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.582 local terms energy: -141.399050 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -512.120861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.120861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.536698 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.012 local terms energy: -145.831132 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -42.848 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -501.477938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.477938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.385839 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.057 local terms energy: -140.127451 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -485.556257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.556257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.025865 (E_RNA) where: Base-Base interactions energy: -351.351 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.182 local terms energy: -134.492840 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -485.453604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.291308 (E_RNA) where: Base-Base interactions energy: -356.125 where: short stacking energy: -137.266 Base-Backbone interact. energy: -0.007 local terms energy: -130.158908 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -580.783945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940414 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.002 local terms energy: -167.486288 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.417 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -557.776994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852523 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.002 local terms energy: -155.743926 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.401 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: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -546.416782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.416782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.494005 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.024 local terms energy: -154.094064 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -542.615081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998459 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.028 local terms energy: -149.783693 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -50.105 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -529.903921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493745 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.004 local terms energy: -148.967588 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -511.818133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.818133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.004587 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.406 local terms energy: -135.813887 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -43.044 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -517.858238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.223117 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.266 local terms energy: -141.840566 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.365 (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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -489.122955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.122955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869758 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -135.015 Base-Backbone interact. energy: 0.353 local terms energy: -127.514968 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -37.334 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -498.389607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.389607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.728002 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.001 local terms energy: -131.858323 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -497.434847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.434847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.626042 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.089 local terms energy: -141.054653 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -576.287230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317082 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.099 local terms energy: -168.605488 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -560.066464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525211 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.057 local terms energy: -156.651914 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -559.845710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105215 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.005 local terms energy: -156.761922 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -543.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.784635 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -151.026718 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -525.844427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.844427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.571928 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.345 local terms energy: -147.123734 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -519.236792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.377209 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.001 local terms energy: -147.208982 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -43.910 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -496.169723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.931811 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.653 local terms energy: -136.602214 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -516.949057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.949057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.051552 (E_RNA) where: Base-Base interactions energy: -377.737 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.169 local terms energy: -139.146233 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -43.611 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -499.025670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.025670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.342657 (E_RNA) where: Base-Base interactions energy: -376.634 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.004 local terms energy: -124.223651 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -487.652914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.885437 (E_RNA) where: Base-Base interactions energy: -362.824 where: short stacking energy: -135.764 Base-Backbone interact. energy: 2.231 local terms energy: -127.292342 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -41.791 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -579.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753226 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.004 local terms energy: -169.029994 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -562.988961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.988961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272160 (E_RNA) where: Base-Base interactions energy: -401.321 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.584 local terms energy: -161.386526 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.283 (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: 435 Temperature: 1.000000 Total energy: -561.179631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.647298 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -161.705277 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -46.143 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -543.637191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.093615 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -154.349 Base-Backbone interact. energy: 0.305 local terms energy: -150.138233 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -536.867474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.867474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.022469 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.004 local terms energy: -146.062083 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.548 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -499.330896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871264 (E_RNA) where: Base-Base interactions energy: -371.728 where: short stacking energy: -140.405 Base-Backbone interact. energy: -0.156 local terms energy: -127.987708 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -516.626602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.626602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.101073 (E_RNA) where: Base-Base interactions energy: -367.508 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.166 local terms energy: -149.874334 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -504.923527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.923527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.594909 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.159 local terms energy: -129.182655 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -494.573985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.573985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.213222 (E_RNA) where: Base-Base interactions energy: -379.057 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.270 local terms energy: -115.885649 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -43.745 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -498.845217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.845217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.996887 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.001 local terms energy: -128.692350 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -569.310145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.310145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437361 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.026 local terms energy: -164.325325 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.920 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -558.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432280 (E_RNA) where: Base-Base interactions energy: -400.016 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.156 local terms energy: -158.260202 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.338 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: 436 Temperature: 1.000000 Total energy: -555.090243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.380354 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.009 local terms energy: -158.295188 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -543.197826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.197826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359190 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.015 local terms energy: -144.830646 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -520.276737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.276737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.698268 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.263 local terms energy: -136.526388 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -536.081747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.081747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353020 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.424 local terms energy: -146.000026 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.705 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -515.245728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.245728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.488669 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.459 local terms energy: -138.798022 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -42.851 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: 436 Temperature: 1.250000 Total energy: -517.059311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.059311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.636991 (E_RNA) where: Base-Base interactions energy: -379.781 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.231 local terms energy: -137.624320 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -45.424 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -501.324415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.529104 (E_RNA) where: Base-Base interactions energy: -369.579 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.112 local terms energy: -131.837693 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -498.275860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.275860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.921328 (E_RNA) where: Base-Base interactions energy: -358.094 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.583 local terms energy: -141.485930 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -579.877587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683246 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.292 local terms energy: -170.844124 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -49.364 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: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -555.500287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.804288 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.008 local terms energy: -163.891960 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -555.220029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574477 (E_RNA) where: Base-Base interactions energy: -395.197 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.022 local terms energy: -160.355485 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -546.004459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.438976 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.097 local terms energy: -157.175906 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.435 (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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -526.283824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.283824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.660731 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.374 local terms energy: -148.211565 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -525.357969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.357969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.532042 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.146 local terms energy: -146.345023 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -514.252359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.252359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.993225 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.090 local terms energy: -139.815486 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -512.470972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.470972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891007 (E_RNA) where: Base-Base interactions energy: -372.198 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.001 local terms energy: -141.421005 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -491.658398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.803385 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.012 local terms energy: -125.674435 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -498.215597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.215597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.569600 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.162 local terms energy: -137.723731 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -43.441 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -561.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690486 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -155.292 Base-Backbone interact. energy: 0.503 local terms energy: -162.314403 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -567.274056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.274056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495201 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.002 local terms energy: -162.137297 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -551.207072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.207072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543428 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.463 local terms energy: -153.280061 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -548.511165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.879631 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.067 local terms energy: -154.546421 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.688 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: 438 Temperature: 1.100000 Total energy: -540.140275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285306 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.009 local terms energy: -144.261407 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.469 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -524.216112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.663923 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.281 local terms energy: -146.250873 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -516.337214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.337214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922323 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.001 local terms energy: -142.646264 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -506.854708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.854708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.905794 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.005 local terms energy: -128.428570 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -493.522235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.522235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114856 (E_RNA) where: Base-Base interactions energy: -358.149 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.048 local terms energy: -135.917300 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -495.233141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.495290 (E_RNA) where: Base-Base interactions energy: -358.892 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.014 local terms energy: -136.746794 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -566.284177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407014 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.008 local terms energy: -165.040861 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -571.767666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.767666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854015 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.085 local terms energy: -161.378859 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -560.531567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764237 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.214578 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -550.624932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.624932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.992395 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.281 local terms energy: -146.245276 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.575 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: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -536.402057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.575859 (E_RNA) where: Base-Base interactions energy: -381.807 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.080 local terms energy: -154.687937 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -512.583799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.583799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.772377 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.122 local terms energy: -134.247696 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -40.301 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -514.115272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.115272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.427124 (E_RNA) where: Base-Base interactions energy: -370.076 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.313 local terms energy: -144.038379 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -514.058128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.058128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.590379 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.024 local terms energy: -136.590533 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -502.815172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.815172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.896165 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.002 local terms energy: -132.402254 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -43.869 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: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -485.124451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.124451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.179309 (E_RNA) where: Base-Base interactions energy: -351.467 where: short stacking energy: -138.751 Base-Backbone interact. energy: -0.003 local terms energy: -134.709127 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -43.517 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -576.367300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426921 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.020 local terms energy: -172.319080 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -565.517165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861497 (E_RNA) where: Base-Base interactions energy: -396.986 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.001 local terms energy: -169.413638 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -558.840285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152234 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.003 local terms energy: -158.329241 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -539.699616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.699616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918775 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.866 local terms energy: -149.443018 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -46.548 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -534.599817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.599817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641749 (E_RNA) where: Base-Base interactions energy: -392.053 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.063 local terms energy: -145.428718 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -528.167661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.167661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.365778 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.001 local terms energy: -144.665503 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -528.310879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.310879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.866370 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.695 local terms energy: -153.559204 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -495.112264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.112264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.386738 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.215 local terms energy: -126.324304 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -42.171 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -506.336969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.336969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.526979 (E_RNA) where: Base-Base interactions energy: -364.150 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.084 local terms energy: -142.949771 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -500.022760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.022760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.414861 (E_RNA) where: Base-Base interactions energy: -365.834 where: short stacking energy: -139.170 Base-Backbone interact. energy: -0.016 local terms energy: -134.564005 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -37.128 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -576.651624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962848 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.001 local terms energy: -168.487623 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -564.848607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956610 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -157.580123 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.803 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -555.812942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320131 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.006 local terms energy: -163.049551 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -552.169130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.169130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494057 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.129 local terms energy: -150.584898 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.208 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -533.635940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.635940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110588 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.294 local terms energy: -149.398322 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -524.977744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.977744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.356544 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.100 local terms energy: -149.716958 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -514.170731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.170731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969469 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.100 local terms energy: -148.431548 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -49.966 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -521.157665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.157665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.451633 (E_RNA) where: Base-Base interactions energy: -378.926 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.086 local terms energy: -142.439763 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -45.995 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -464.619605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.619605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.607170 (E_RNA) where: Base-Base interactions energy: -342.249 where: short stacking energy: -128.226 Base-Backbone interact. energy: -0.502 local terms energy: -122.873216 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -504.653766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.348580 (E_RNA) where: Base-Base interactions energy: -361.654 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.166 local terms energy: -143.528171 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.845 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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -570.202383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448282 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.000 local terms energy: -163.500871 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.757 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -562.488924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.677021 (E_RNA) where: Base-Base interactions energy: -407.377 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.000 local terms energy: -155.766698 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -556.369388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.369388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493657 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.001 local terms energy: -149.553044 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -550.818142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004057 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.007 local terms energy: -156.860989 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -534.844114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.844114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.584166 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.066 local terms energy: -153.037023 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -535.887629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.042842 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.016 local terms energy: -147.271961 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -46.602 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -516.712247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.712247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958726 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.089 local terms energy: -145.547427 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -514.161934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.161934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675227 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.236 local terms energy: -142.965931 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -503.770518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.770518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504337 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.004 local terms energy: -137.556361 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.486 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -464.048133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.048133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.636614 (E_RNA) where: Base-Base interactions energy: -341.723 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.044 local terms energy: -123.585067 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -560.986526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.986526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390292 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.607 local terms energy: -162.788183 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -565.951237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420252 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.212 local terms energy: -162.813811 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.469 (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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -561.118690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226621 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.017 local terms energy: -159.579364 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.248 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -548.854582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.070958 (E_RNA) where: Base-Base interactions energy: -394.538 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.139 local terms energy: -154.394755 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -541.134889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.134889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.384170 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -142.800 Base-Backbone interact. energy: 0.582 local terms energy: -157.900535 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -541.603512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.603512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783182 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.005 local terms energy: -161.502785 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -522.767764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.767764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264770 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.283 local terms energy: -148.070241 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -522.074499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.074499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.196332 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.646 local terms energy: -152.011533 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -44.578 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -508.658473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.658473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.255790 (E_RNA) where: Base-Base interactions energy: -377.258 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.149 local terms energy: -131.848726 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -462.361791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.361791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.962473 (E_RNA) where: Base-Base interactions energy: -348.511 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.115 local terms energy: -116.222188 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -8.710 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -570.217946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.217946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603565 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.010 local terms energy: -168.678047 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -559.406856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768762 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.212 local terms energy: -162.774214 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -558.447729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.447729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.740657 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.002 local terms energy: -165.362712 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -47.097 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -548.161860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192704 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.013 local terms energy: -152.169961 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -542.387756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.387756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803109 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.032 local terms energy: -152.290439 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -49.545 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -532.130033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.130033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.638058 (E_RNA) where: Base-Base interactions energy: -384.055 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.736 local terms energy: -147.847160 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -46.434 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -515.961580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.961580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.174300 (E_RNA) where: Base-Base interactions energy: -370.670 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.037 local terms energy: -145.467232 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -505.743659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858903 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.054 local terms energy: -137.700622 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -44.908 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -503.703140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.982827 (E_RNA) where: Base-Base interactions energy: -363.592 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.001 local terms energy: -140.389474 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -467.426301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.426301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.749826 (E_RNA) where: Base-Base interactions energy: -351.679 where: short stacking energy: -134.727 Base-Backbone interact. energy: 0.371 local terms energy: -116.747537 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -567.364602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541670 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.002 local terms energy: -163.670627 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -565.715828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145478 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.158 local terms energy: -161.527245 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -544.082540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.082540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.340698 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.068 local terms energy: -152.716479 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -542.594009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610130 (E_RNA) where: Base-Base interactions energy: -389.073 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.005 local terms energy: -153.532084 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -44.720 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -541.017454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.017454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.264438 (E_RNA) where: Base-Base interactions energy: -381.833 where: short stacking energy: -157.076 Base-Backbone interact. energy: 0.106 local terms energy: -159.537206 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.203 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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -532.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.013561 (E_RNA) where: Base-Base interactions energy: -385.225 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.002 local terms energy: -147.786510 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -41.526 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: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -522.081432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.543543 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.001 local terms energy: -139.996008 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -46.067 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -512.328984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994576 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.001 local terms energy: -134.353413 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -48.672 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -509.401755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.911453 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -133.482 Base-Backbone interact. energy: 1.188 local terms energy: -144.146434 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -45.409 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -431.255051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.255051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.204857 (E_RNA) where: Base-Base interactions energy: -313.511 where: short stacking energy: -117.031 Base-Backbone interact. energy: -0.167 local terms energy: -121.863619 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -571.254325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.761032 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.251 local terms energy: -167.704020 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -47.656 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: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -574.594386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142081 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.002 local terms energy: -162.085538 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -52.082 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: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -553.228252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.228252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.607369 (E_RNA) where: Base-Base interactions energy: -396.322 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.042 local terms energy: -157.243482 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -541.014138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.014138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.647976 (E_RNA) where: Base-Base interactions energy: -396.221 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.126 local terms energy: -145.301423 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -536.876468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.061823 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.003 local terms energy: -154.366528 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -44.966 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -524.070594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.230074 (E_RNA) where: Base-Base interactions energy: -382.994 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.018 local terms energy: -141.218599 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -505.773144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.773144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354697 (E_RNA) where: Base-Base interactions energy: -365.888 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.294 local terms energy: -140.172727 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -41.241 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: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -499.732124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.732124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.127255 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -142.036 Base-Backbone interact. energy: 0.453 local terms energy: -126.782099 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.960 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -498.747877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.747877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959574 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.060 local terms energy: -137.070911 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -41.975 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -451.345921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.345921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.622101 (E_RNA) where: Base-Base interactions energy: -331.997 where: short stacking energy: -125.241 Base-Backbone interact. energy: -1.184 local terms energy: -119.440545 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -572.012055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187065 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.246 local terms energy: -170.170084 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -48.454 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -572.940383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.940383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103266 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.000 local terms energy: -170.814051 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -557.223926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.064499 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.211 local terms energy: -157.855814 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -549.131442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514579 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.175 local terms energy: -157.648597 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.095 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -543.179049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.214009 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.221 local terms energy: -152.515347 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -537.638061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.409712 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -151.090 Base-Backbone interact. energy: 1.399 local terms energy: -154.291896 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -44.626 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: 447 Temperature: 1.200000 Total energy: -531.055078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055771 (E_RNA) where: Base-Base interactions energy: -375.000 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.880 local terms energy: -156.176593 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -503.000538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.000538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.371589 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.146 local terms energy: -135.376817 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -493.083926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.445964 (E_RNA) where: Base-Base interactions energy: -352.439 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.055 local terms energy: -140.951582 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -43.875 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -481.276655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.276655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.418307 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.370 local terms energy: -131.438855 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -572.316519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.316519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.379666 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.002 local terms energy: -164.943962 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.988 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -565.651989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.651989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772948 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.054 local terms energy: -153.175080 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -559.452082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.452082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551578 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.001 local terms energy: -151.987096 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.856 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -550.477682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.921530 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.002 local terms energy: -153.460833 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -538.756039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077516 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.015 local terms energy: -158.063906 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -530.270565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.270565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.887762 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.001 local terms energy: -149.384806 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -503.800604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.000521 (E_RNA) where: Base-Base interactions energy: -350.629 where: short stacking energy: -133.204 Base-Backbone interact. energy: -0.047 local terms energy: -153.324410 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -44.892 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -512.868413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.868413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129915 (E_RNA) where: Base-Base interactions energy: -376.737 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.022 local terms energy: -136.371172 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -482.262550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.425270 (E_RNA) where: Base-Base interactions energy: -352.994 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.431 local terms energy: -129.999496 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -41.494 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -488.841183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.841183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.157826 (E_RNA) where: Base-Base interactions energy: -356.738 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.034 local terms energy: -132.385416 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -576.523524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594810 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.002 local terms energy: -160.967733 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -564.370605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.370605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.529596 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.159 local terms energy: -163.349828 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.281 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -559.708195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.946366 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.001 local terms energy: -162.055029 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -542.926897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.926897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.588415 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.001 local terms energy: -151.573406 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -535.581978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.733617 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.001 local terms energy: -151.023594 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -47.983 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -510.338762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.338762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762825 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.010 local terms energy: -137.239875 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -529.774523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.906698 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.535 local terms energy: -153.147552 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -46.611 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -512.166991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.367460 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -144.171 Base-Backbone interact. energy: 0.376 local terms energy: -137.234043 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.529 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -507.357035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.357035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151567 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.003 local terms energy: -136.829679 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -44.598 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: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -499.144258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.144258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576161 (E_RNA) where: Base-Base interactions energy: -363.658 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.054 local terms energy: -135.864116 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -42.378 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -581.680684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858771 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.425 local terms energy: -177.290977 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -562.371531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531801 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.001 local terms energy: -165.362892 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -552.900079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078227 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.759555 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -541.942140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.942140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187052 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.491 local terms energy: -144.898710 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -47.948 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: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -542.339946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.339946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.512144 (E_RNA) where: Base-Base interactions energy: -381.423 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.521 local terms energy: -160.567970 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -515.967748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.967748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.134975 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.138 local terms energy: -134.536093 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -44.756 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: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -521.600162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.600162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.034048 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.410 local terms energy: -141.940699 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -45.245 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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -517.133401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.133401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.768429 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.006 local terms energy: -138.635651 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.909 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -502.319301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.460096 (E_RNA) where: Base-Base interactions energy: -353.552 where: short stacking energy: -140.220 Base-Backbone interact. energy: -0.042 local terms energy: -148.866798 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -47.530 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -490.218957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.218957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.016141 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.078 local terms energy: -127.040002 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -576.714261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.714261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355652 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.000 local terms energy: -171.055268 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.021 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -556.009288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342319 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.019 local terms energy: -154.198913 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -554.349252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.349252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885094 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.055 local terms energy: -161.208391 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -50.439 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: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -544.741843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.741843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858095 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.009 local terms energy: -147.617161 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -44.214 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -533.087032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681464 (E_RNA) where: Base-Base interactions energy: -377.048 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.004 local terms energy: -156.630006 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -514.595717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804531 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.125 local terms energy: -140.512421 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -46.224 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: 451 Temperature: 1.200000 Total energy: -505.141342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.141342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.464416 (E_RNA) where: Base-Base interactions energy: -365.838 where: short stacking energy: -137.332 Base-Backbone interact. energy: 0.591 local terms energy: -140.805308 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.323 (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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -510.350855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.350855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869806 (E_RNA) where: Base-Base interactions energy: -372.012 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.003 local terms energy: -138.854695 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -500.676993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.676993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993408 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -128.726 Base-Backbone interact. energy: 0.313 local terms energy: -146.918320 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -45.121 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: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -496.714067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.714067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.079945 (E_RNA) where: Base-Base interactions energy: -357.125 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.027 local terms energy: -139.928407 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -572.147930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.147930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254248 (E_RNA) where: Base-Base interactions energy: -403.673 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.170 local terms energy: -168.411372 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -564.548092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.548092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816622 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -160.895 Base-Backbone interact. energy: 1.230 local terms energy: -156.918184 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -51.189 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: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -555.156566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.156566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465117 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.138 local terms energy: -150.961840 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -553.703541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.228274 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.066 local terms energy: -161.565257 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -525.740999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.740999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745051 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.012 local terms energy: -139.277030 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -518.393044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.393044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.755925 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.182 local terms energy: -144.693764 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -529.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.111968 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.003 local terms energy: -146.569288 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -46.600 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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -510.274519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.274519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.329051 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.007 local terms energy: -139.696048 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -507.564953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.564953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.719029 (E_RNA) where: Base-Base interactions energy: -367.043 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.010 local terms energy: -141.665408 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.727 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -504.175239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.604497 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -136.639 Base-Backbone interact. energy: 0.123 local terms energy: -135.290625 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -568.012575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306699 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.010 local terms energy: -160.858484 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -563.580608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.616755 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.006 local terms energy: -163.832986 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -552.067188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218316 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.010 local terms energy: -149.689102 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -50.691 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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -535.951533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.951533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.424123 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.230 local terms energy: -152.554388 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.000 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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -532.820676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.820676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.225219 (E_RNA) where: Base-Base interactions energy: -381.373 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.002 local terms energy: -151.849457 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -540.251290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.251290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581805 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.032 local terms energy: -154.899317 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -46.760 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -503.668779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.766081 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.274 local terms energy: -143.456005 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -495.465659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.465659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.878460 (E_RNA) where: Base-Base interactions energy: -356.686 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.007 local terms energy: -139.185465 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -502.969511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.969511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.816670 (E_RNA) where: Base-Base interactions energy: -368.146 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.026 local terms energy: -135.644972 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -43.226 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -484.041176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.041176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.228858 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.053 local terms energy: -125.238209 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -574.760828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911201 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.000 local terms energy: -160.896871 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -51.307 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -565.672690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754465 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.165 local terms energy: -162.823587 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -549.022403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017345 (E_RNA) where: Base-Base interactions energy: -393.153 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.030 local terms energy: -157.217333 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -549.645182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775621 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.001 local terms energy: -152.951288 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -537.896051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053814 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.195 local terms energy: -143.742546 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -530.003810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.003810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.292321 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.007 local terms energy: -150.034635 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -46.007 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: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -498.201968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.201968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665169 (E_RNA) where: Base-Base interactions energy: -369.009 where: short stacking energy: -141.983 Base-Backbone interact. energy: -0.141 local terms energy: -129.515524 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -507.173412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.173412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.807149 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.010 local terms energy: -137.631825 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -498.666853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.432905 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.054 local terms energy: -128.508371 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -42.696 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -485.343897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.343897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217114 (E_RNA) where: Base-Base interactions energy: -352.026 where: short stacking energy: -126.621 Base-Backbone interact. energy: -0.049 local terms energy: -136.255332 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -568.283356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475347 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.002 local terms energy: -163.064419 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -52.832 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -562.883146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461902 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.122 local terms energy: -169.299885 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -555.255842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.255842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402230 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.021 local terms energy: -159.179913 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -549.527897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.527897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.646222 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -153.579926 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -553.406223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586346 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.306 local terms energy: -157.954785 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -532.255433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.255433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.352028 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.001 local terms energy: -152.832996 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -512.581158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.581158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.141196 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.230 local terms energy: -149.937298 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -44.380 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -508.547790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.547790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.726324 (E_RNA) where: Base-Base interactions energy: -365.330 where: short stacking energy: -140.212 Base-Backbone interact. energy: -0.182 local terms energy: -143.213912 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -493.717455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.717455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.891812 (E_RNA) where: Base-Base interactions energy: -354.252 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.078 local terms energy: -140.558759 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -489.485329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.485329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.852341 (E_RNA) where: Base-Base interactions energy: -363.646 where: short stacking energy: -132.563 Base-Backbone interact. energy: -0.485 local terms energy: -125.721219 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -42.814 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -576.527292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.652203 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.003 local terms energy: -170.553301 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -566.669203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.942002 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.008 local terms energy: -168.121947 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -46.493 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -550.169522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797777 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.019 local terms energy: -159.268247 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.299 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -529.806073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.806073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.897342 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.023 local terms energy: -147.407456 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -42.333 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: 456 Temperature: 1.100000 Total energy: -538.098921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554330 (E_RNA) where: Base-Base interactions energy: -380.394 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.183 local terms energy: -157.976774 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.733 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -518.998135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.998135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.153954 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.008 local terms energy: -148.162621 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -502.717189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787513 (E_RNA) where: Base-Base interactions energy: -372.341 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.009 local terms energy: -130.438025 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -41.945 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -494.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.549530 (E_RNA) where: Base-Base interactions energy: -372.415 where: short stacking energy: -138.034 Base-Backbone interact. energy: -0.097 local terms energy: -122.969282 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -494.409190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.409190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862916 (E_RNA) where: Base-Base interactions energy: -361.144 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.398 local terms energy: -133.321448 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -489.267834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.267834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.460572 (E_RNA) where: Base-Base interactions energy: -363.058 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.614 local terms energy: -131.858759 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -579.785325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010007 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.002 local terms energy: -173.177772 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -557.919752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.569711 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.001 local terms energy: -150.894417 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -547.901006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.505464 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.067 local terms energy: -160.438732 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -551.276812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.503963 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.005 local terms energy: -154.322125 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -538.814974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163778 (E_RNA) where: Base-Base interactions energy: -395.381 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.098 local terms energy: -143.685299 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -536.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070667 (E_RNA) where: Base-Base interactions energy: -384.954 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.163 local terms energy: -151.953746 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -521.010822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.010822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226043 (E_RNA) where: Base-Base interactions energy: -373.541 where: short stacking energy: -143.674 Base-Backbone interact. energy: -0.182 local terms energy: -147.502884 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -44.025 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -512.995091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.995091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.600364 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.041 local terms energy: -141.029016 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -493.646140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.646140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.874435 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -134.322 Base-Backbone interact. energy: -0.223 local terms energy: -141.886917 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -488.580945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.580945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.002950 (E_RNA) where: Base-Base interactions energy: -358.408 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.051 local terms energy: -130.543868 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -44.722 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -574.068969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.068969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259532 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.003 local terms energy: -166.912569 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.868 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -566.136583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.136583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293119 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.000 local terms energy: -165.628136 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -549.450389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.450389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.633575 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.518 local terms energy: -147.701984 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -45.265 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -553.416198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.416198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454151 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -153.234786 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.805 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -553.037444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.059486 (E_RNA) where: Base-Base interactions energy: -398.053 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.024 local terms energy: -155.084117 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -535.579218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.131550 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.371 local terms energy: -159.090815 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -518.772937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.772937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.931384 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.475 local terms energy: -138.870495 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -43.362 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -507.167279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.167279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.577158 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -135.998 Base-Backbone interact. energy: -0.196 local terms energy: -137.090520 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -478.710584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.367930 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -136.785 Base-Backbone interact. energy: 0.281 local terms energy: -121.638567 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -42.094 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: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -473.515961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.515961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.769205 (E_RNA) where: Base-Base interactions energy: -349.519 where: short stacking energy: -127.977 Base-Backbone interact. energy: -0.044 local terms energy: -124.700317 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -580.228267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884305 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -172.882657 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -566.201195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326819 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.176 local terms energy: -163.580312 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -568.739231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936045 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.344 local terms energy: -162.022791 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.016 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: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -547.971258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604460 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.167 local terms energy: -148.370974 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -540.374034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.374034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863321 (E_RNA) where: Base-Base interactions energy: -381.040 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.089 local terms energy: -159.804846 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.489 (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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -529.664137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796600 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.002 local terms energy: -145.605424 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -511.314309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.314309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.613496 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.282 local terms energy: -143.640375 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -42.915 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -495.242316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.962363 (E_RNA) where: Base-Base interactions energy: -365.247 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.004 local terms energy: -132.016681 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -507.386715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.386715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.583021 (E_RNA) where: Base-Base interactions energy: -369.201 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.084 local terms energy: -138.337479 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -470.746878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.746878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.841708 (E_RNA) where: Base-Base interactions energy: -343.216 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.025 local terms energy: -128.442465 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -574.772315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863643 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.001 local terms energy: -168.048672 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -555.694531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.694531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763688 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.027 local terms energy: -155.118971 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -47.919 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -559.316712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.416342 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.156 local terms energy: -154.595362 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -552.371858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964672 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.005 local terms energy: -153.869632 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -544.406194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688046 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.125 local terms energy: -146.911194 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -46.641 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: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -519.629207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.102209 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.013 local terms energy: -139.325150 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -517.917570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.917570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.121200 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.132 local terms energy: -145.744462 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -509.852316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.852316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.469881 (E_RNA) where: Base-Base interactions energy: -379.788 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.133 local terms energy: -130.548750 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -44.384 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: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -505.826254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.826254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939259 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.044 local terms energy: -129.488963 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -47.465 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -477.259639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.259639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.288855 (E_RNA) where: Base-Base interactions energy: -348.504 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.112 local terms energy: -131.539409 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -573.307197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.307197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500952 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.000 local terms energy: -170.352470 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -565.043498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170291 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.003 local terms energy: -164.867058 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -48.977 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -553.751558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855542 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -145.212063 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -546.418783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.418783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701725 (E_RNA) where: Base-Base interactions energy: -390.158 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.041 local terms energy: -157.190045 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -542.835104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.208842 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -149.764 Base-Backbone interact. energy: 0.101 local terms energy: -155.693033 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -44.899 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -536.005216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.005216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151140 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.414 local terms energy: -150.480354 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -49.318 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -509.602631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113903 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.178 local terms energy: -135.806551 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -512.600638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.600638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.230803 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.017 local terms energy: -133.976460 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -42.511 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -498.645130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.645130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.858400 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -140.129 Base-Backbone interact. energy: -0.455 local terms energy: -132.872944 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -41.599 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: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -489.829096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.080428 (E_RNA) where: Base-Base interactions energy: -360.300 where: short stacking energy: -132.529 Base-Backbone interact. energy: 0.657 local terms energy: -132.354568 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -569.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419274 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.050 local terms energy: -164.444389 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -570.065949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144482 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.024 local terms energy: -165.052541 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -558.774028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158354 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.002 local terms energy: -160.838178 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -546.563525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.563525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.144280 (E_RNA) where: Base-Base interactions energy: -385.700 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.396 local terms energy: -161.048731 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.459 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -543.591470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873652 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.004 local terms energy: -151.239403 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -534.203623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.203623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385582 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.123 local terms energy: -152.504498 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.170 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -514.104191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.104191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397978 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.176 local terms energy: -141.449468 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -501.886203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.886203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.207287 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.004 local terms energy: -152.666623 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -488.463424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.463424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.812057 (E_RNA) where: Base-Base interactions energy: -355.041 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.081 local terms energy: -136.788641 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -491.214064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.214064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.407370 (E_RNA) where: Base-Base interactions energy: -360.945 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.180 local terms energy: -130.282228 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.026 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -580.105153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.157196 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.002 local terms energy: -165.512507 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.126 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -573.416644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929881 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.122 local terms energy: -168.303496 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -559.754274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.754274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340397 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -162.827 Base-Backbone interact. energy: -1.245 local terms energy: -160.207782 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.307 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -539.314466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405144 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.002 local terms energy: -155.310055 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -535.495598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.495598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.569685 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.007 local terms energy: -145.602947 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.798 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -519.377437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.377437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.508932 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.005 local terms energy: -138.770301 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -526.051481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.051481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.557658 (E_RNA) where: Base-Base interactions energy: -388.087 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.280 local terms energy: -138.190159 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -508.227248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.227248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.687888 (E_RNA) where: Base-Base interactions energy: -364.854 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.231 local terms energy: -143.602864 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -42.640 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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -495.837226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.837226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.145317 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -138.870 Base-Backbone interact. energy: -0.041 local terms energy: -128.400436 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -42.868 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -487.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.935832 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.158 local terms energy: -145.041687 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -43.433 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: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -568.658530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753018 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.000 local terms energy: -163.457284 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -558.921333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.216560 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.143 local terms energy: -159.960052 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -51.033 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -558.465077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.465077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555686 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.295 local terms energy: -157.918222 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -552.108892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.108892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183875 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.004 local terms energy: -151.882780 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -47.600 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -540.577406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793208 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.344 local terms energy: -158.604673 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.909 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -518.862941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.175255 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -141.517 Base-Backbone interact. energy: 0.411 local terms energy: -137.820363 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -514.897501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.897501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.802734 (E_RNA) where: Base-Base interactions energy: -365.209 where: short stacking energy: -146.160 Base-Backbone interact. energy: -0.047 local terms energy: -153.242303 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -491.537419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.537419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.669650 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.004 local terms energy: -134.439103 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -44.345 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -505.907295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.907295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.357774 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.014 local terms energy: -136.294551 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -497.622603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.622603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.909703 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.075 local terms energy: -131.155972 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -571.316746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.316746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336323 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.008 local terms energy: -163.435282 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -561.309425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.309425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.589069 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.575 local terms energy: -152.334308 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -556.929978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.157150 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.002 local terms energy: -156.023799 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -547.207380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446335 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -157.073 Base-Backbone interact. energy: 1.625 local terms energy: -160.823129 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -48.078 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -556.317150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600277 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.000 local terms energy: -159.470110 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -513.390182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.390182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.719401 (E_RNA) where: Base-Base interactions energy: -372.797 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.179 local terms energy: -140.743419 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -43.320 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -507.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.356197 (E_RNA) where: Base-Base interactions energy: -363.319 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.049 local terms energy: -145.110577 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -510.197219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.197219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.538458 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.066 local terms energy: -129.107618 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -508.402046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.166815 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.031 local terms energy: -141.073567 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -44.156 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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -501.529973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.529973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.978777 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.034 local terms energy: -140.338446 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -42.999 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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -579.091491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268510 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.001 local terms energy: -169.739408 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.362 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -552.013760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150693 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.041 local terms energy: -155.844764 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -45.967 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: 466 Temperature: 1.000000 Total energy: -555.923242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.923242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.112175 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.003 local terms energy: -160.999217 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -548.989486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.147889 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.140 local terms energy: -149.188442 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -538.766609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.766609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.022488 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.017 local terms energy: -151.104799 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -502.456067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.456067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.603099 (E_RNA) where: Base-Base interactions energy: -371.544 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.038 local terms energy: -131.020956 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -40.888 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -502.289504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.289504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.808432 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.010 local terms energy: -131.295308 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -44.454 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -500.949709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.949709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.234366 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.421 local terms energy: -146.042963 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.285 (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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -508.663086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.663086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843183 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.081 local terms energy: -135.466888 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -45.371 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -496.245966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.245966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.617187 (E_RNA) where: Base-Base interactions energy: -372.081 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.004 local terms energy: -124.532543 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -569.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531815 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.001 local terms energy: -163.685370 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.177 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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -564.596812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728382 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.007 local terms energy: -152.775657 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -547.445686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.881545 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.177436 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -542.057505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.057505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.111662 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.003 local terms energy: -158.100750 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.397 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -542.841281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099564 (E_RNA) where: Base-Base interactions energy: -389.066 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.238 local terms energy: -153.795163 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -41.979 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: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -523.045682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.045682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.269804 (E_RNA) where: Base-Base interactions energy: -381.167 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.577 local terms energy: -141.526090 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.911 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -502.432011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.432011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.754197 (E_RNA) where: Base-Base interactions energy: -376.262 where: short stacking energy: -144.352 Base-Backbone interact. energy: -0.668 local terms energy: -125.824551 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -504.472677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.472677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.676281 (E_RNA) where: Base-Base interactions energy: -369.552 where: short stacking energy: -137.620 Base-Backbone interact. energy: 1.027 local terms energy: -136.150564 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -46.904 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -504.118183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.118183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.427979 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.024 local terms energy: -137.025559 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -489.798685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.798685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.319640 (E_RNA) where: Base-Base interactions energy: -353.420 where: short stacking energy: -132.922 Base-Backbone interact. energy: -0.014 local terms energy: -137.210295 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -571.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775621 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.002 local terms energy: -159.451729 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.160 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -561.732945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940377 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.004 local terms energy: -163.371787 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -556.508824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526760 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.321 local terms energy: -151.652583 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -51.855 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -547.600239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720109 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.005 local terms energy: -148.441378 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -542.159455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.588191 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.005 local terms energy: -147.507198 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -522.670399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.670399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088357 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.150 local terms energy: -144.878493 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -508.262287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.262287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.562792 (E_RNA) where: Base-Base interactions energy: -363.807 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.694 local terms energy: -144.754310 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -498.822216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.822216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.260092 (E_RNA) where: Base-Base interactions energy: -371.854 where: short stacking energy: -140.015 Base-Backbone interact. energy: 0.665 local terms energy: -128.071108 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -39.529 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -493.945202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.945202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.564766 (E_RNA) where: Base-Base interactions energy: -369.628 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.139 local terms energy: -124.797672 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -39.823 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -515.221051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.221051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524664 (E_RNA) where: Base-Base interactions energy: -366.139 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.005 local terms energy: -149.380855 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -569.008019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103925 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.113 local terms energy: -161.271982 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.904 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -564.100396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546217 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.021 local terms energy: -172.431948 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -552.761972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.761972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.971398 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.003 local terms energy: -162.429783 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -550.770055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.770055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327243 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.044 local terms energy: -159.904501 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -46.095 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -547.747684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.747684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.038949 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.006 local terms energy: -154.072210 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.898 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: 469 Temperature: 1.150000 Total energy: -513.973397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.973397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.307590 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.337 local terms energy: -145.666875 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -44.683 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -516.324161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.324161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.620034 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.002 local terms energy: -126.149417 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -497.440191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.440191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.405523 (E_RNA) where: Base-Base interactions energy: -360.930 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.328 local terms energy: -137.147390 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -485.509367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.509367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.206133 (E_RNA) where: Base-Base interactions energy: -371.057 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.620 local terms energy: -115.089257 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -487.096077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.096077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.545392 (E_RNA) where: Base-Base interactions energy: -371.788 where: short stacking energy: -140.541 Base-Backbone interact. energy: 2.630 local terms energy: -118.388041 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -39.447 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: 470 Temperature: 0.900000 Total energy: -582.134213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305403 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.000 local terms energy: -165.956470 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.505 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -559.243660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.243660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277744 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.010 local terms energy: -163.449694 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -552.825831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.825831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084162 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.001 local terms energy: -154.011022 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -558.724159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126760 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.619 local terms energy: -164.695297 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -537.192207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.192207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338776 (E_RNA) where: Base-Base interactions energy: -385.195 where: short stacking energy: -155.554 Base-Backbone interact. energy: 0.151 local terms energy: -152.294418 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -47.216 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -545.094754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.094754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.219711 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.000 local terms energy: -149.591744 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -504.511802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.511802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.133128 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.105 local terms energy: -140.600340 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -500.925854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.925854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.866301 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.876 local terms energy: -140.539750 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -494.619683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.373626 (E_RNA) where: Base-Base interactions energy: -362.929 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.070 local terms energy: -132.374823 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -46.626 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: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -482.155194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.155194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.419080 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.098 local terms energy: -117.786992 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -573.852198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133942 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.522 local terms energy: -163.982575 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -46.081 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -548.995842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367391 (E_RNA) where: Base-Base interactions energy: -394.510 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.003 local terms energy: -155.429744 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.372 (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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -561.082561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.082561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136318 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.002 local terms energy: -153.922609 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.774 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: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -536.886321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.088845 (E_RNA) where: Base-Base interactions energy: -386.357 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.306 local terms energy: -150.425931 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -533.215615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.215615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690440 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -151.622 Base-Backbone interact. energy: 1.004 local terms energy: -155.458847 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -516.821318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.821318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.188726 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.001 local terms energy: -135.751276 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -529.523161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.523161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.001841 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.101 local terms energy: -139.848749 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -522.664533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.664533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.941922 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.027 local terms energy: -144.128153 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -505.252034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.252034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.421701 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.400 local terms energy: -127.070032 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -45.541 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: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -469.335171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.335171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.791893 (E_RNA) where: Base-Base interactions energy: -333.028 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.008 local terms energy: -136.814023 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -572.116256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327048 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.005 local terms energy: -166.044285 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.657 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -562.863397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520855 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.071 local terms energy: -160.382132 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -546.459998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.459998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.602964 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.001 local terms energy: -159.717753 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -535.146555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.146555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.091176 (E_RNA) where: Base-Base interactions energy: -382.259 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.038 local terms energy: -153.794399 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -532.058016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.217325 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -146.912 Base-Backbone interact. energy: 0.632 local terms energy: -149.136341 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -523.361724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.589134 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.203 local terms energy: -137.257199 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -529.989521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189506 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.130 local terms energy: -158.557745 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.436 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -518.799234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.924956 (E_RNA) where: Base-Base interactions energy: -389.459 where: short stacking energy: -146.863 Base-Backbone interact. energy: 0.320 local terms energy: -130.078356 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -473.615697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.615697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.252602 (E_RNA) where: Base-Base interactions energy: -361.224 where: short stacking energy: -135.039 Base-Backbone interact. energy: -0.260 local terms energy: -115.038665 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -492.622412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.622412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.798130 (E_RNA) where: Base-Base interactions energy: -366.219 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.035 local terms energy: -127.723497 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -569.704349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.704349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927280 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -156.832771 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -565.901466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354233 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.055 local terms energy: -161.788235 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -556.985218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150562 (E_RNA) where: Base-Base interactions energy: -392.710 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.240 local terms energy: -164.334246 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -522.645979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.935915 (E_RNA) where: Base-Base interactions energy: -380.520 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.107 local terms energy: -143.792095 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -540.409538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.409538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755485 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.001 local terms energy: -148.699470 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -524.866385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.866385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.234063 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.005 local terms energy: -136.558011 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -517.992975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.992975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.179265 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.000 local terms energy: -135.549140 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -44.452 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -518.391565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.391565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712492 (E_RNA) where: Base-Base interactions energy: -374.467 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.009 local terms energy: -145.098007 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -475.174454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.174454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.736804 (E_RNA) where: Base-Base interactions energy: -351.611 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.061 local terms energy: -124.065275 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -485.914902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.914902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.515472 (E_RNA) where: Base-Base interactions energy: -343.507 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.943 local terms energy: -142.065133 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -42.125 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -575.592576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647410 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.007 local terms energy: -171.505368 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -556.782509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202387 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.000 local terms energy: -159.411025 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -556.469416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.618360 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.008 local terms energy: -159.552368 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.149 (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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -548.607009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.858674 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.151 local terms energy: -154.924491 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -45.695 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: 474 Temperature: 1.100000 Total energy: -538.139271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.139271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.452620 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.033 local terms energy: -152.147540 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -541.968116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220684 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.575 local terms energy: -153.327505 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -515.033459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.033459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.351877 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.503 local terms energy: -136.665987 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -518.358546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.358546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.524130 (E_RNA) where: Base-Base interactions energy: -374.041 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.004 local terms energy: -144.479025 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -505.526321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.526321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.196360 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.064 local terms energy: -134.709381 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -466.225532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.225532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469367 (E_RNA) where: Base-Base interactions energy: -336.213 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.053 local terms energy: -130.203599 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -38.180 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -572.117424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.531208 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.002 local terms energy: -167.301989 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -562.721086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.721086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964025 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.206 local terms energy: -158.945728 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -549.879899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.879899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032908 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.010 local terms energy: -154.065935 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -544.534321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.534321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958757 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.437 local terms energy: -151.352894 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -557.305463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.305463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786749 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.453 local terms energy: -163.405152 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -516.092649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.113558 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -147.614 Base-Backbone interact. energy: 0.654 local terms energy: -140.069312 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -41.936 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: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -517.714678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.714678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691440 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.139 local terms energy: -142.852449 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -44.503 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -528.188277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.188277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.175994 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.030 local terms energy: -151.317986 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -511.285964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.285964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.830189 (E_RNA) where: Base-Base interactions energy: -383.029 where: short stacking energy: -146.910 Base-Backbone interact. energy: -1.153 local terms energy: -127.647736 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -44.010 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: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -476.701349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.045457 (E_RNA) where: Base-Base interactions energy: -340.173 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.073 local terms energy: -138.799731 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -571.096651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149599 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.249 local terms energy: -159.619073 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -556.008370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226377 (E_RNA) where: Base-Base interactions energy: -400.765 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.283 local terms energy: -155.177857 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -45.791 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -549.662219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.662219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.906579 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.075 local terms energy: -161.103221 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.762 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -540.216628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.496862 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.101 local terms energy: -156.534675 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -45.879 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -523.310670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.310670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.455266 (E_RNA) where: Base-Base interactions energy: -383.187 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.326 local terms energy: -139.942345 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -42.107 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: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -540.873231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.873231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153192 (E_RNA) where: Base-Base interactions energy: -391.812 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.138 local terms energy: -149.202726 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.308 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -522.205470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.484861 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.005 local terms energy: -141.716937 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -51.522 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -535.584215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.584215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022420 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.004 local terms energy: -149.238070 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -44.640 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: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -503.576472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.770532 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.079 local terms energy: -138.515983 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -43.765 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: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -470.149799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.149799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.685807 (E_RNA) where: Base-Base interactions energy: -342.165 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.195 local terms energy: -128.325526 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -38.497 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: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -570.262092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.262092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.340684 (E_RNA) where: Base-Base interactions energy: -408.292 where: short stacking energy: -157.685 Base-Backbone interact. energy: 0.003 local terms energy: -162.052156 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -50.463 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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -555.736616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.736616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851375 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.158 local terms energy: -151.657601 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -553.274320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436208 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.001 local terms energy: -166.485774 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -46.269 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: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -541.295877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.295877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.961066 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.002 local terms energy: -137.036682 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -540.315260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.315260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578368 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -157.189 Base-Backbone interact. energy: 0.012 local terms energy: -153.178323 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -536.301531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505103 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.003 local terms energy: -155.270320 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -528.360944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.360944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.764474 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -149.077 Base-Backbone interact. energy: 0.715 local terms energy: -142.962342 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -47.629 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: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -508.402686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.824650 (E_RNA) where: Base-Base interactions energy: -377.668 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.000 local terms energy: -131.156533 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -39.930 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: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -508.242366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.242366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.508326 (E_RNA) where: Base-Base interactions energy: -370.095 where: short stacking energy: -142.888 Base-Backbone interact. energy: -0.004 local terms energy: -138.409433 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -44.567 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: 477 Temperature: 1.350000 Total energy: -491.299854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.299854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.591801 (E_RNA) where: Base-Base interactions energy: -364.660 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.126 local terms energy: -127.578311 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -573.006725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.006725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126974 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.010 local terms energy: -163.421206 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.120 (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: 478 Temperature: 0.950000 Total energy: -557.564502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749153 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.057 local terms energy: -161.734310 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -549.294951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.294951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557015 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.002 local terms energy: -157.611472 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -556.056863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153945 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.033 local terms energy: -156.505398 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -50.455 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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -544.332167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.332167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.495247 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.470 local terms energy: -155.061080 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -524.106276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.106276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.550702 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.008 local terms energy: -143.567297 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -47.358 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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -525.170855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.170855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.229507 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.591 local terms energy: -135.118256 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -46.742 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: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -515.459776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.459776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.029558 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.002 local terms energy: -133.459066 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -45.163 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -487.604318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.604318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.167569 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.604 local terms energy: -122.954663 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -509.611294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.611294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462381 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.003 local terms energy: -139.478357 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -569.663854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732395 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.197 local terms energy: -164.512220 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -563.578388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012046 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.001 local terms energy: -157.805956 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.664 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -561.156841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.156841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492455 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.008 local terms energy: -163.657917 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.446 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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -540.006370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.006370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.173259 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.690 local terms energy: -154.849933 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.167 (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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -550.606138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872752 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.048 local terms energy: -153.095063 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -531.478682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.478682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835148 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.000 local terms energy: -151.362489 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -518.603576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.603576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.340640 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.044 local terms energy: -136.611721 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.772 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -516.580781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.029519 (E_RNA) where: Base-Base interactions energy: -370.909 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.513 local terms energy: -145.607662 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -48.950 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -483.756506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.756506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.574756 (E_RNA) where: Base-Base interactions energy: -354.127 where: short stacking energy: -133.372 Base-Backbone interact. energy: -0.010 local terms energy: -130.898456 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -504.833463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.833463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.364617 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.055 local terms energy: -137.894763 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -570.377800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702879 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.280 local terms energy: -172.446758 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -48.824 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -563.224898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518145 (E_RNA) where: Base-Base interactions energy: -400.091 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.004 local terms energy: -163.423047 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.474 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -557.517730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819939 (E_RNA) where: Base-Base interactions energy: -401.561 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.948 local terms energy: -156.744403 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -534.974136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.974136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.441423 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.000 local terms energy: -158.936600 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -540.045297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.638979 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.001 local terms energy: -155.147026 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -518.446506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.446506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.943334 (E_RNA) where: Base-Base interactions energy: -373.172 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.011 local terms energy: -145.760563 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -520.446129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554360 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -144.938 Base-Backbone interact. energy: 0.146 local terms energy: -139.015953 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -520.865032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.865032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.112204 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -143.533 Base-Backbone interact. energy: 1.068 local terms energy: -146.249472 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.191 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: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -508.454649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.454649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.833904 (E_RNA) where: Base-Base interactions energy: -365.434 where: short stacking energy: -137.983 Base-Backbone interact. energy: -0.334 local terms energy: -143.066027 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -46.932 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -487.030245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.030245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.692021 (E_RNA) where: Base-Base interactions energy: -355.863 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.001 local terms energy: -131.827965 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -553.474132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.474132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713001 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.154 local terms energy: -158.591235 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -563.640967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.640967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.866820 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.010 local terms energy: -159.861125 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -552.584213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695089 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.002 local terms energy: -156.757091 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.879 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: 481 Temperature: 1.050000 Total energy: -543.086526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402468 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.094 local terms energy: -154.777877 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -540.440124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837260 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.001 local terms energy: -150.670505 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -520.010974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.551863 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -145.059 Base-Backbone interact. energy: 0.471 local terms energy: -139.637031 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -516.347876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.347876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461758 (E_RNA) where: Base-Base interactions energy: -369.319 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.216 local terms energy: -147.377266 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -492.815158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.815158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.489148 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.060 local terms energy: -142.110192 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -42.512 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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -516.283505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.283505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.692856 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.002 local terms energy: -143.043482 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -41.732 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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -477.889194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.889194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.517038 (E_RNA) where: Base-Base interactions energy: -352.488 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.196 local terms energy: -125.833618 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -40.144 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: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -565.459758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901728 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.020 local terms energy: -160.660472 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -47.706 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: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -568.952202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.162511 (E_RNA) where: Base-Base interactions energy: -403.100 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.006 local terms energy: -166.056964 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -549.887469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081385 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.001 local terms energy: -153.971397 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -537.009136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.009136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577392 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.285 local terms energy: -151.809762 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -534.708693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.049401 (E_RNA) where: Base-Base interactions energy: -379.532 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.378 local terms energy: -155.139284 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -542.172716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.172716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.699597 (E_RNA) where: Base-Base interactions energy: -388.674 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.043 local terms energy: -153.982014 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -516.132178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.132178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.722673 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.108 local terms energy: -140.224101 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -45.998 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -501.028360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.028360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.536103 (E_RNA) where: Base-Base interactions energy: -365.499 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.009 local terms energy: -137.015326 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -472.462498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.069230 (E_RNA) where: Base-Base interactions energy: -352.735 where: short stacking energy: -133.380 Base-Backbone interact. energy: -1.165 local terms energy: -119.169749 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -43.978 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -508.581903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.581903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682748 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.002 local terms energy: -134.817916 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -573.551767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087283 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.059 local terms energy: -165.931109 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.601 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -561.234840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.234840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.776011 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.041 local terms energy: -158.400876 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.111 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: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -560.454291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237212 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.041 local terms energy: -159.099346 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -546.005924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.005924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378485 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.004 local terms energy: -154.930308 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -537.157886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.157886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548881 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.159 local terms energy: -149.607450 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -45.423 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -537.058247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.058247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.484273 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.003 local terms energy: -155.256693 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.374 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -512.134663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.621325 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -139.518 Base-Backbone interact. energy: 0.339 local terms energy: -145.551101 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.732 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: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -521.829764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.889049 (E_RNA) where: Base-Base interactions energy: -381.224 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.167 local terms energy: -141.008865 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -476.701602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.989024 (E_RNA) where: Base-Base interactions energy: -360.159 where: short stacking energy: -133.254 Base-Backbone interact. energy: -0.004 local terms energy: -117.322828 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -490.148534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.148534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018018 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -136.910 Base-Backbone interact. energy: -0.290 local terms energy: -135.434676 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -565.681599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.826471 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.003 local terms energy: -162.830074 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -563.043086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442559 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.121 local terms energy: -165.717024 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -46.788 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: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -554.189093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.189093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664774 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.403 local terms energy: -158.085154 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.590 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -543.760458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.760458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938772 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.011 local terms energy: -150.066097 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -538.697013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.208838 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.257 local terms energy: -144.653925 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -523.459495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.970133 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.004 local terms energy: -145.718847 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -43.791 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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -526.571102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.571102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.825810 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.034 local terms energy: -139.754701 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -505.416274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.416274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969905 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -143.171 Base-Backbone interact. energy: 0.185 local terms energy: -129.873442 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -42.105 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: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -491.499518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.499518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677614 (E_RNA) where: Base-Base interactions energy: -359.886 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.011 local terms energy: -131.814679 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -480.429980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.429980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.817879 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.740 local terms energy: -115.412492 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -571.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177690 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.122 local terms energy: -167.099746 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.267 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: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -565.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.167212 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.003 local terms energy: -165.296819 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -552.015509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.015509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.202525 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.065 local terms energy: -163.855656 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -543.629844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.629844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849886 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.001 local terms energy: -153.422683 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -533.061469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.119312 (E_RNA) where: Base-Base interactions energy: -384.204 where: short stacking energy: -144.654 Base-Backbone interact. energy: 1.102 local terms energy: -150.016999 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -45.430 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: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -535.484039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.484039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.790981 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.013 local terms energy: -145.331980 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -518.601119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.192373 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.007 local terms energy: -147.353365 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -509.847606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.847606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.203527 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -137.107 Base-Backbone interact. energy: 0.978 local terms energy: -143.180616 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -501.049030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.049030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595632 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.029 local terms energy: -132.871408 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -497.987293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.987293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.630557 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.008 local terms energy: -130.949234 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -574.669452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.669452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861527 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.001 local terms energy: -172.083117 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.078 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -558.265917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.465922 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.406 local terms energy: -159.176738 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -558.561863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903116 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.246 local terms energy: -161.351199 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -46.520 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -552.307224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.307224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.615854 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.887941 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -538.529029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.160161 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.024 local terms energy: -152.793336 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.726 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: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -525.585036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.585036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.554136 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.021 local terms energy: -139.609297 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -525.840083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.840083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.043061 (E_RNA) where: Base-Base interactions energy: -379.922 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.007 local terms energy: -146.426631 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -504.935563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.935563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426250 (E_RNA) where: Base-Base interactions energy: -367.357 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.009 local terms energy: -138.060548 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -44.311 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -510.551485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.551485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.616607 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.044 local terms energy: -150.687561 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -484.661386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.661386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.488434 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -130.124 Base-Backbone interact. energy: -0.124 local terms energy: -133.178943 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -575.270473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.567467 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.295 local terms energy: -166.414584 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.095 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -563.969255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.969255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.448181 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.156 local terms energy: -160.543504 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.006 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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -545.083285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.083285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413260 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.002 local terms energy: -158.179636 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -545.687652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.687652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.921123 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.326 local terms energy: -151.673657 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -534.626239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.626239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820154 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.004 local terms energy: -145.523638 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -43.893 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: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -531.757302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.683191 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.285 local terms energy: -156.864911 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -526.646152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.646152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.746682 (E_RNA) where: Base-Base interactions energy: -372.012 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.001 local terms energy: -154.734187 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -501.339842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.339842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.934748 (E_RNA) where: Base-Base interactions energy: -361.832 where: short stacking energy: -139.840 Base-Backbone interact. energy: -0.106 local terms energy: -139.996101 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.022 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -506.185457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.185457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.340172 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.613 local terms energy: -148.937578 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -491.460094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.810329 (E_RNA) where: Base-Base interactions energy: -363.017 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.012 local terms energy: -128.780873 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -42.316 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: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -572.714737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747780 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.002 local terms energy: -157.737156 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.441 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -566.865676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166667 (E_RNA) where: Base-Base interactions energy: -398.514 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.575 local terms energy: -168.077322 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.259 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -556.561433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.561433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662189 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.626909 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -545.555337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.555337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.652409 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.164 local terms energy: -149.873285 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.769 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -530.551610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.551610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.896994 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.160 local terms energy: -152.761421 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -45.063 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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -526.605538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.605538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.759268 (E_RNA) where: Base-Base interactions energy: -380.025 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.065 local terms energy: -146.668693 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -44.561 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -508.847721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.847721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.406849 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.011 local terms energy: -137.965477 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -503.170687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.170687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.907919 (E_RNA) where: Base-Base interactions energy: -354.914 where: short stacking energy: -138.699 Base-Backbone interact. energy: 0.707 local terms energy: -149.701107 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -45.238 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -506.263124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.263124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.660201 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.063 local terms energy: -136.327348 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -481.084048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.084048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286303 (E_RNA) where: Base-Base interactions energy: -360.256 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.100 local terms energy: -120.930284 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -41.268 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -576.693836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833945 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.008 local terms energy: -164.738584 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.945 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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -570.693376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.693376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162882 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.004 local terms energy: -167.147730 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -550.024095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323380 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.085 local terms energy: -150.612905 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -545.234563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.469870 (E_RNA) where: Base-Base interactions energy: -388.578 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.218 local terms energy: -156.674256 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.097 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -528.646429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.646429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.974051 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.060 local terms energy: -145.777302 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.473 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: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -522.721422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.721422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.035858 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -148.188 Base-Backbone interact. energy: -0.300 local terms energy: -132.897036 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -515.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.082328 (E_RNA) where: Base-Base interactions energy: -377.048 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.001 local terms energy: -139.033303 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -517.793432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.993274 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.058 local terms energy: -140.515790 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -494.902150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.902150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.727885 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -141.224 Base-Backbone interact. energy: 0.672 local terms energy: -128.968539 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -40.899 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -478.464473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.464473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.686137 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -124.973 Base-Backbone interact. energy: -0.403 local terms energy: -133.886191 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -577.499588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.499588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598738 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.209 local terms energy: -157.190067 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -575.972353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067463 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.001 local terms energy: -167.304813 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.095 (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: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -558.400642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.400642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.651629 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.007 local terms energy: -146.459403 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -47.206 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -542.312168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.617047 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.000 local terms energy: -156.794375 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -534.023582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.023582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660577 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.031 local terms energy: -149.949907 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -45.746 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -521.202565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.202565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.250847 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.036 local terms energy: -143.296169 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -43.855 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -523.116233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.411141 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -151.598 Base-Backbone interact. energy: 0.033 local terms energy: -150.352850 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -506.875237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129121 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.024 local terms energy: -136.439262 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.254 (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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -505.454916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.454916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845077 (E_RNA) where: Base-Base interactions energy: -370.344 where: short stacking energy: -147.705 Base-Backbone interact. energy: 1.938 local terms energy: -137.439565 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -44.132 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: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -487.690368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.690368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.966695 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.361 local terms energy: -125.129182 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -44.138 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -565.896254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977682 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.043 local terms energy: -160.737846 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -563.977389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060307 (E_RNA) where: Base-Base interactions energy: -410.874 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.041 local terms energy: -153.145346 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.906 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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -559.338121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388645 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.010 local terms energy: -155.502185 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.991 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: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -543.172350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.446712 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.006 local terms energy: -161.864593 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -533.982570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.982570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.240049 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.112 local terms energy: -147.383462 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -525.502828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.502828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816661 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.004 local terms energy: -146.285242 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -519.849678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.849678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.211975 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.222 local terms energy: -149.973001 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -515.033713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.033713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.272302 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.057 local terms energy: -139.764940 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -46.947 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: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -525.291753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.291753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.711279 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.004 local terms energy: -149.108030 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -46.503 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -486.488662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.488662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.867379 (E_RNA) where: Base-Base interactions energy: -343.979 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.182 local terms energy: -142.706766 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -38.867 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: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -568.803703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.907877 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.007 local terms energy: -161.674285 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -559.845479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042584 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.000 local terms energy: -165.174825 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -557.517214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032220 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.000 local terms energy: -156.331313 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -547.319455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.319455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.935443 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.001 local terms energy: -154.636321 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -526.511282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.629145 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.006 local terms energy: -139.792843 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -526.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.579817 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.006 local terms energy: -147.747182 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -46.735 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -517.734829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.734829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.293265 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.003 local terms energy: -145.252557 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -517.524827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.794353 (E_RNA) where: Base-Base interactions energy: -376.940 where: short stacking energy: -146.691 Base-Backbone interact. energy: 1.914 local terms energy: -143.768515 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -514.577928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.577928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.134693 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.106 local terms energy: -140.456129 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -42.722 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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -471.496871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.496871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726252 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -132.284 Base-Backbone interact. energy: -0.166 local terms energy: -116.867248 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -35.091 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -582.683868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844199 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.574 local terms energy: -171.444530 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -566.782564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853464 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.118 local terms energy: -161.246408 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -550.595096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783875 (E_RNA) where: Base-Base interactions energy: -391.522 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.002 local terms energy: -159.584444 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -552.068014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245512 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.006 local terms energy: -151.115590 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.813 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: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -536.495411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.495411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.920850 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.046 local terms energy: -146.079272 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -42.496 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: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -524.095411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.245802 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.269 local terms energy: -138.231624 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -45.982 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: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -516.524936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.524936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.894891 (E_RNA) where: Base-Base interactions energy: -382.073 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.149 local terms energy: -134.840325 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -531.739552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.739552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.861472 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.001 local terms energy: -155.119773 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -494.512599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.512599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.813971 (E_RNA) where: Base-Base interactions energy: -358.914 where: short stacking energy: -137.570 Base-Backbone interact. energy: 0.506 local terms energy: -136.418791 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.301 (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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -483.918874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195562 (E_RNA) where: Base-Base interactions energy: -355.466 where: short stacking energy: -131.771 Base-Backbone interact. energy: -0.020 local terms energy: -128.709342 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -40.142 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: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -567.490912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.665075 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.165 local terms energy: -167.649898 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -565.480475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534588 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.001 local terms energy: -156.676844 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.287 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: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -554.724968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848183 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.073 local terms energy: -162.536624 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -535.887485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.680215 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -151.412 Base-Backbone interact. energy: 0.239 local terms energy: -150.918972 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -521.006044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.006044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.523564 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -143.468 Base-Backbone interact. energy: -0.179 local terms energy: -149.889913 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -543.278657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.278657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453057 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.001 local terms energy: -147.699434 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -516.660601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.660601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.196535 (E_RNA) where: Base-Base interactions energy: -383.462 where: short stacking energy: -146.617 Base-Backbone interact. energy: 2.562 local terms energy: -137.741137 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -510.865729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928574 (E_RNA) where: Base-Base interactions energy: -370.276 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.005 local terms energy: -141.918026 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -503.551053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.551053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.089791 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.006 local terms energy: -137.263155 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -43.062 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: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -480.356195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.356195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.785150 (E_RNA) where: Base-Base interactions energy: -353.095 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.004 local terms energy: -128.604646 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -554.293929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.864649 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.074 local terms energy: -153.276466 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -43.110 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: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -566.966091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381201 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.000 local terms energy: -164.935998 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -559.262780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510347 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.004 local terms energy: -153.900446 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -51.137 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: 495 Temperature: 1.050000 Total energy: -550.658306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.703195 (E_RNA) where: Base-Base interactions energy: -403.837 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.047 local terms energy: -150.272787 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -537.768219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.768219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.857786 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.240 local terms energy: -142.075535 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.237 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: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -535.224514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.224514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.374074 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -149.205 Base-Backbone interact. energy: 1.530 local terms energy: -151.053047 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -44.780 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: 495 Temperature: 1.200000 Total energy: -527.573433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.855587 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.000 local terms energy: -139.616470 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -508.547784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.547784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318958 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -141.144 Base-Backbone interact. energy: -0.727 local terms energy: -136.300221 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -510.502923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.502923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.918711 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -143.597 Base-Backbone interact. energy: 0.153 local terms energy: -133.152114 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -498.142567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.142567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.461625 (E_RNA) where: Base-Base interactions energy: -369.027 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.244 local terms energy: -130.281087 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -568.025076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324596 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.001 local terms energy: -163.309192 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -559.320868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908823 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.066 local terms energy: -162.800283 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -556.115016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714804 (E_RNA) where: Base-Base interactions energy: -395.010 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.229 local terms energy: -161.475042 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.104 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: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -547.177864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.477688 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.001 local terms energy: -152.256661 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -537.685579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.685579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.891820 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.010 local terms energy: -145.352024 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -543.426886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.975385 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.010 local terms energy: -150.485622 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -45.878 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -518.481316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.481316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744445 (E_RNA) where: Base-Base interactions energy: -378.015 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.216 local terms energy: -140.512965 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -504.964335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.964335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.700320 (E_RNA) where: Base-Base interactions energy: -367.152 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.001 local terms energy: -138.547180 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -496.628670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.628670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.686693 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -140.167 Base-Backbone interact. energy: 0.586 local terms energy: -130.965244 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -468.543134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.543134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.959530 (E_RNA) where: Base-Base interactions energy: -338.002 where: short stacking energy: -125.914 Base-Backbone interact. energy: 0.240 local terms energy: -131.248771 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -572.447283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600588 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.009 local terms energy: -166.962535 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -558.434625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.434625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575695 (E_RNA) where: Base-Base interactions energy: -398.009 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.001 local terms energy: -161.033154 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -558.313316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.427519 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.001 local terms energy: -159.831333 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -548.593168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.593168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.995744 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.241 local terms energy: -154.293764 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -541.532321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.532321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.866205 (E_RNA) where: Base-Base interactions energy: -398.356 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.002 local terms energy: -143.508353 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -529.238137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.238137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.509187 (E_RNA) where: Base-Base interactions energy: -376.170 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.004 local terms energy: -153.335105 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -44.317 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -518.150785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.495124 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -143.749 Base-Backbone interact. energy: 0.293 local terms energy: -144.764093 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -504.026674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.026674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.280106 (E_RNA) where: Base-Base interactions energy: -354.551 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.892 local terms energy: -148.837284 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -48.249 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: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -494.042700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.042700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.251510 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.159 local terms energy: -125.753817 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -44.172 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: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -466.177302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.177302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.947018 (E_RNA) where: Base-Base interactions energy: -338.745 where: short stacking energy: -125.372 Base-Backbone interact. energy: 0.051 local terms energy: -129.667442 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -566.496409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807855 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.001 local terms energy: -160.823592 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -45.298 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: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -570.675328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829544 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.001 local terms energy: -155.740102 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -555.568448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.568448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.781477 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.156 local terms energy: -150.206429 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.430 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: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -543.264250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.896323 (E_RNA) where: Base-Base interactions energy: -383.384 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.798 local terms energy: -161.440503 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -539.049822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.049822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.213823 (E_RNA) where: Base-Base interactions energy: -387.750 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.008 local terms energy: -152.456604 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -47.381 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: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -533.618869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.618869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.033352 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.216 local terms energy: -147.904371 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -514.226092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.421611 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.010 local terms energy: -138.907564 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.196 (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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -513.529771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.053752 (E_RNA) where: Base-Base interactions energy: -377.645 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.036 local terms energy: -136.372469 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -489.591841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.591841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.902970 (E_RNA) where: Base-Base interactions energy: -360.799 where: short stacking energy: -133.102 Base-Backbone interact. energy: -0.087 local terms energy: -129.016393 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -41.318 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -472.138005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.138005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.671741 (E_RNA) where: Base-Base interactions energy: -341.231 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.006 local terms energy: -132.678018 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -571.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.403061 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.019 local terms energy: -162.199253 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -559.973100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.973100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188431 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.291 local terms energy: -158.793079 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -547.567406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.567406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.992839 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.053 local terms energy: -159.186883 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -549.136171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.136171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514612 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.000 local terms energy: -156.456115 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -541.169492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.169492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525245 (E_RNA) where: Base-Base interactions energy: -384.712 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.499 local terms energy: -156.470204 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -520.962457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.962457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.184535 (E_RNA) where: Base-Base interactions energy: -382.115 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.611 local terms energy: -138.458351 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.769 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: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -515.476038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.476038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617543 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.001 local terms energy: -139.163192 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -519.228633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.228633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.360470 (E_RNA) where: Base-Base interactions energy: -368.857 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.177 local terms energy: -150.326791 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -44.897 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: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -494.001490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.001490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.450870 (E_RNA) where: Base-Base interactions energy: -363.320 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.021 local terms energy: -131.109771 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -496.359396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.007343 (E_RNA) where: Base-Base interactions energy: -375.033 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.008 local terms energy: -122.243781 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -569.332990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582099 (E_RNA) where: Base-Base interactions energy: -404.235 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -165.346103 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.767 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: 500 Temperature: 0.950000 Total energy: -555.972096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.972096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.208053 (E_RNA) where: Base-Base interactions energy: -403.430 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -152.777802 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -554.186721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631350 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.007 local terms energy: -156.526143 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -539.625112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.625112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.335179 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.152 local terms energy: -151.591677 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -43.625 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: 500 Temperature: 1.100000 Total energy: -537.144885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.484555 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.061 local terms energy: -149.090242 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -512.868575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.868575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.420675 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.287 local terms energy: -136.157867 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -522.567266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.701578 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.135 local terms energy: -144.081500 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -525.930657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.930657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.355988 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.047 local terms energy: -142.043598 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -492.410697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.410697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.906536 (E_RNA) where: Base-Base interactions energy: -359.235 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.677 local terms energy: -132.993772 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -478.086977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.476359 (E_RNA) where: Base-Base interactions energy: -351.576 where: short stacking energy: -126.345 Base-Backbone interact. energy: -0.012 local terms energy: -126.887649 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -38.671 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: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -569.895861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377332 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.086 local terms energy: -160.241186 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -559.319188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753962 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.010 local terms energy: -165.858528 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -556.337237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538084 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.005 local terms energy: -155.136114 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.614 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: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -544.934274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009206 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -153.423 Base-Backbone interact. energy: 0.355 local terms energy: -151.307397 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -48.472 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -532.028134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.720006 (E_RNA) where: Base-Base interactions energy: -375.629 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.098 local terms energy: -156.993148 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.826 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: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -529.001525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.001525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.567543 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.002 local terms energy: -154.689132 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -508.284574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.284574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.645838 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.253 local terms energy: -140.066841 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -525.266484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.266484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394417 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -142.290 Base-Backbone interact. energy: 0.029 local terms energy: -146.812526 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -495.232481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.232481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.529125 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.128 local terms energy: -129.969587 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -42.567 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: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -489.600294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.600294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.041700 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.033 local terms energy: -134.109305 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -42.590 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17091818 moves confirmed later: 18295541 all moves confirmed: 35387359 percent of confirmed moves: 4.423420 current total energy: -532.564885 recalc. total energy: -532.564885 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17973185 moves confirmed later: 19258468 all moves confirmed: 37231653 percent of confirmed moves: 4.653957 current total energy: -536.828385 recalc. total energy: -536.828385 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17609820 moves confirmed later: 19023809 all moves confirmed: 36633629 percent of confirmed moves: 4.579204 current total energy: -502.864071 recalc. total energy: -502.864071 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17020859 moves confirmed later: 18211053 all moves confirmed: 35231912 percent of confirmed moves: 4.403989 current total energy: -544.910144 recalc. total energy: -544.910144 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16963402 moves confirmed later: 18137369 all moves confirmed: 35100771 percent of confirmed moves: 4.387596 current total energy: -488.713905 recalc. total energy: -488.713905 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16986253 moves confirmed later: 18204164 all moves confirmed: 35190417 percent of confirmed moves: 4.398802 current total energy: -503.711510 recalc. total energy: -503.711510 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18484425 moves confirmed later: 19823645 all moves confirmed: 38308070 percent of confirmed moves: 4.788509 current total energy: -453.454757 recalc. total energy: -453.454757 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19622325 moves confirmed later: 21223509 all moves confirmed: 40845834 percent of confirmed moves: 5.105729 current total energy: -446.604999 recalc. total energy: -446.604999 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17144223 moves confirmed later: 18389952 all moves confirmed: 35534175 percent of confirmed moves: 4.441772 current total energy: -398.343678 recalc. total energy: -398.343678 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17383320 moves confirmed later: 18706113 all moves confirmed: 36089433 percent of confirmed moves: 4.511179 current total energy: -426.032086 recalc. total energy: -426.032086 out arg RESULTS//1/EGFR-4f05790d_01 Time of doing 8000000 iterations: 5203.360 seconds